金刚石半导体电子性质研究
|
摘要
金刚石作为一种宽带隙(5.4eV)半导体材料,具有优异的物理化学性质,在高温,高频,大功率电子器件等高新科技领域有极大的应用潜力。然而,其目前的发展状况却不是很理想。尽管人们已掌握了多种生产金刚石薄膜的技术并能制备具有多种结构特点的金刚石薄膜,金刚石掺硼的p-型材料已基本实用化,但其有效实用的n-型导电材料的缺乏制约了金刚石半导体在电子领域的应用。由于目前还不能有效地控制n-型材料的电导率从而得到合格的n-型导电材料,所以迄今还不能制造出有效的金刚石相关优质电子器件。因此,n-型掺杂问题一直是金刚石半导体材料研究的关键问题之一。
近些年来,人们在金刚石n-型材料的研究方面作了大量的理论和实验工作。通常的实验和理论研究是试图通过氮或磷等施主元素的掺杂实现金刚石的n-型导电。然而,寻找金刚石n-型材料的过程并不顺利,遇到了种种问题。磷元素被认为是金刚石中最有潜力的施主杂质,但在磷掺杂金刚石中存在着严重的载流子补偿问题。实验研究发现,随着磷掺杂浓度的提高,金刚石中载流子补偿密度单调增加,大大降低了磷的掺杂效果。目前,人们已研究的金刚石施主杂质主要限制在以下几种:Ⅰ族元素Li、Na;Ⅴ族元素N、P、As和Sb;Ⅵ族元素O、S、Se和Te。不幸的是,这些施主元素的掺杂研究并未得到有效的、可实用的n-型金刚石材料,因此有必要探索新的施主杂质。另外,实验研究表明,氢对金刚石材料的电子性质有重要的影响,尤其是对硼掺杂p-型金刚石材料的导电性质的影响还存在争议。因此开展相关的研究对金刚石半导体材料的开发和应用具有重要的意义。针对上述问题,我们基于密度泛函理论开展了以下几方面的工作:
1.研究了磷掺杂金刚石中的载流子补偿现象,探讨了产生此现象的可能原因。研究发现,随着金刚石中磷掺杂浓度的增大,空位缺陷浓度也相应增大,相继形成单空位、双空位和三空位的磷相关复合物。磷相关复合物补偿载流子的能力随其所含空位缺陷数量的增多而增大。因此,随着磷浓度的增大,载流子的补偿密度单调增加。我们的研究结果为理解磷掺杂金刚石载流子补偿现象机理及磷掺杂金刚石材料性能的改进提供了理论依据。
2.研究了铍、镁及卤素杂质对金刚石电子性质的影响。结果发现杂质铍、镁位于间隙位置时,金刚石显示了带有金属性质的n-型导电特性。替位式卤族元素碘也可以使金刚石显示良好的n-型导电性。进一步研究发现,氢原子可以降低这些施主元素的n-型导电行为。因此,这些施主元素掺杂金刚石应在少氢的环境下进行。我们的研究结果为寻找可能的施主元素及其掺杂条件提供了必要的理论依据。
3.系统研究了氢原子对硼掺杂金刚石电子性质的影响。根据对氢原子与硼掺杂金刚石之间的相互作用的全面研究发现,氢原子对硼掺杂金刚石的影响与硼和氢原子之间的轨道杂化有密切关系,杂化程度的不同,可以导致材料分别显示n-型,p-型导电性或者绝缘性。我们的研究结果为实验研究中控制掺杂金刚石的导电类型提供了理论依据。
本论文结构如下:
第一章绪论。介绍了金刚石的研究背景和研究意义。包括:金刚石基本性质概述;金刚石的物理化学性质;金刚石材料的研究进展及本论文的研究内容。
第二章密度泛函理论基础。简要介绍了密度泛函理论的基本框架和近年来的理论发展。包括:第一性原理计算和密度泛函理论的基本概念;交换相关能量泛函;平面波和赝势方法及密度泛函理论的修改与扩展。
第三章磷掺杂金刚石中载流子补偿的理论研究。介绍了我们对磷掺杂金刚石载流子补偿现象的研究。包括:研究背景;计算与方法;结果与讨论及本章小结。
第四章铍、镁及卤素杂质对金刚石电子性质的影响。介绍了铍、镁及卤素杂质对金刚石电子性质的影响。包括:研究背景;计算方法与模型;Be、Mg及其H化物对金刚石电子性质的影响;卤素X(=F,Cl,Br,I)对金刚石电子性质的影响及本章小结。
第五章氢对硼掺杂金刚石材料电子性质的影响。系统研究了氢原子对硼掺杂金刚石电子性质的影响,对氢原子与硼掺杂金刚石之间的相互作用做了全面研究。包括:研究背景;计算方法与模型;结果与讨论;氢对硼掺杂金刚石导电性影响的实验检测及本章小结。
第六章总结与展望。对本论文进行了总结,并对以后拟开展的工作进行了展望。
As a wide band-gap semiconductor, diamond is of outstanding physical and chemical properties. It has been associated with a broad range of applications in advanced-technology fields, especially in those of high temperature, high frequency and high power electronic devices. However, the application of diamond as an electronic material is limited by the lack of the available n-type material and thus the high quality diamond device has not yet been achieved although its p-type material can be obtained. Consequently, it is a key issue to obtain an available n-type diamond material for the application of diamond semiconductor.
Great efforts have been made both theoretically and experimentally to obtain available n-type diamond materials. In general, it is attempted to dope N or P dopant into diamond. However, it is difficult to realize the purpose owing to various reasons. For example, it has been considered that the substitutional P (P_s) is the most available donor in diamond. However, the electronic properties of P-doped diamond are not satisfied by the carrier compensation effect. Experimental study indicated that the compensator density increases monotonically with the P concentration increasing. To improve the doping efficiency, it is necessary to reveal the origin of the carrier compensation effect and reduce the carrier compensation ratio in P-doped diamond. So far, most of the interest for the n-type diamond materials has been limited to doping with the group I elements Li and Na; group V elements N, P, As and Sb; group VI elements O, S, Se and Te. Unfortunately, the available n-type diamond has not yet been achieved. So it is essential to look for other donor dopants. In addition, the experimental results showed that H atom plays many roles on the electronic properties of diamond, and there is still controversial about the origin of H effect on the electronic properties of B-doped p-type diamond. Therefore, it is important to carry out the related study for the application and exploitation of diamond materials. In this dissertation, we studied the related issues mentioned above based on density functional theory:
1. We explored the origin of carrier compensation in P-doped diamond. The results showed that the vacancy concentration increases with the P content increasing in diamond and the monovacancy, divacancy and trivacancy are formed sequentially. The compensation ability of vacancy complexes increased in the order monovacancy < divacancy < trivacancy. This work provides a theoretical foundation for the understanding of mechanism of carrier compensation and the improvement of electronic properties in P-doped diamond.
2. We studied the effect of Be, Mg and halogen on the electronic properties of diamond. It was found that the interstitial Be- or Mg- doped diamond are of n-type metal conductivity character. And substitutional I-doped diamond also showed a good n-type behavior. The further results indicated that H atom could reduce donor behavior in diamond and the donor dopants doping diamond should be carried out in H-poor conditions. The work gives a theoretical foundation for looking for possible donor of diamond and doping conditions.
3. We have systemically investigated the influence of H atoms on the electronic properties of passivated system. According to the comprehensive understanding for the interaction between H atoms and passivated system, it was found that H atoms made the passivated system show n-type, p-type or insulator behavior dependence on the hybridization between B_s and H orbitals. The results provide a theoretical foundation for controlling the electronic properties of doped diamond reasonably in experiment.
The structure of the dissertation is as follows.
Chapter 1 is INTRODUCTION, in which we introduce the background and significance of dissertation and elucidate the theoretical and actual significance of the dissertation. It is composed of fundamental properties of diamond, physical and chemical properties of diamond, research progress of diamond and research contents.
Chapter 2 is FOUNDATION OF DENSITY FUNCTIONAL THEORY, in which we briefly introduce the basic concept of DFT and review its recent progress. It is composed of first-principle calculation and density functional theory, exchange-correlation energy functional, plane-wave and pseudopotential method, improvement and extension of DFT.
Chapter 3 is THEORETICAL CHARACTERIZATION OF CARRIER COMPENSATION IN P-DOPED DIAMOND, in which we explore the origin of carrier compensation in P-doped diamond based on DFT. It is composed of background, calculations and method, results and discussion and conclusions.
Chapter 4 is EFFECT OF BE、MG AND HALOGEN DOPANTS ON ELECTRONIC PROPERTIES OF DIAMOND, in which we study the effect of Be, Mg and halogen on the electronic properties of diamond. It is composed of background, calculations and method, effect of Be、Mg and H complexes on electronic properties, effect of Halogen X (=F, Cl, Br, I) on electronic properties and conclusions.
Chapter 5 is EFFECT OF HYDROGEN ON ELECTRONIC PROPERTIES OF B-DOPED DIAMOND, in which we have systemically investigated the influence of H atoms on the electronic properties of passivated system. It is composed of background, calculations and method, results and discussion, effect of H on conductivity of B-doped diamond by experiment and conclusions.
Chapter 6 is SUMMARY AND PROSPECT, in which we summarize the conclusions of this dissertation and previewed the further studies.
近些年来,人们在金刚石n-型材料的研究方面作了大量的理论和实验工作。通常的实验和理论研究是试图通过氮或磷等施主元素的掺杂实现金刚石的n-型导电。然而,寻找金刚石n-型材料的过程并不顺利,遇到了种种问题。磷元素被认为是金刚石中最有潜力的施主杂质,但在磷掺杂金刚石中存在着严重的载流子补偿问题。实验研究发现,随着磷掺杂浓度的提高,金刚石中载流子补偿密度单调增加,大大降低了磷的掺杂效果。目前,人们已研究的金刚石施主杂质主要限制在以下几种:Ⅰ族元素Li、Na;Ⅴ族元素N、P、As和Sb;Ⅵ族元素O、S、Se和Te。不幸的是,这些施主元素的掺杂研究并未得到有效的、可实用的n-型金刚石材料,因此有必要探索新的施主杂质。另外,实验研究表明,氢对金刚石材料的电子性质有重要的影响,尤其是对硼掺杂p-型金刚石材料的导电性质的影响还存在争议。因此开展相关的研究对金刚石半导体材料的开发和应用具有重要的意义。针对上述问题,我们基于密度泛函理论开展了以下几方面的工作:
1.研究了磷掺杂金刚石中的载流子补偿现象,探讨了产生此现象的可能原因。研究发现,随着金刚石中磷掺杂浓度的增大,空位缺陷浓度也相应增大,相继形成单空位、双空位和三空位的磷相关复合物。磷相关复合物补偿载流子的能力随其所含空位缺陷数量的增多而增大。因此,随着磷浓度的增大,载流子的补偿密度单调增加。我们的研究结果为理解磷掺杂金刚石载流子补偿现象机理及磷掺杂金刚石材料性能的改进提供了理论依据。
2.研究了铍、镁及卤素杂质对金刚石电子性质的影响。结果发现杂质铍、镁位于间隙位置时,金刚石显示了带有金属性质的n-型导电特性。替位式卤族元素碘也可以使金刚石显示良好的n-型导电性。进一步研究发现,氢原子可以降低这些施主元素的n-型导电行为。因此,这些施主元素掺杂金刚石应在少氢的环境下进行。我们的研究结果为寻找可能的施主元素及其掺杂条件提供了必要的理论依据。
3.系统研究了氢原子对硼掺杂金刚石电子性质的影响。根据对氢原子与硼掺杂金刚石之间的相互作用的全面研究发现,氢原子对硼掺杂金刚石的影响与硼和氢原子之间的轨道杂化有密切关系,杂化程度的不同,可以导致材料分别显示n-型,p-型导电性或者绝缘性。我们的研究结果为实验研究中控制掺杂金刚石的导电类型提供了理论依据。
本论文结构如下:
第一章绪论。介绍了金刚石的研究背景和研究意义。包括:金刚石基本性质概述;金刚石的物理化学性质;金刚石材料的研究进展及本论文的研究内容。
第二章密度泛函理论基础。简要介绍了密度泛函理论的基本框架和近年来的理论发展。包括:第一性原理计算和密度泛函理论的基本概念;交换相关能量泛函;平面波和赝势方法及密度泛函理论的修改与扩展。
第三章磷掺杂金刚石中载流子补偿的理论研究。介绍了我们对磷掺杂金刚石载流子补偿现象的研究。包括:研究背景;计算与方法;结果与讨论及本章小结。
第四章铍、镁及卤素杂质对金刚石电子性质的影响。介绍了铍、镁及卤素杂质对金刚石电子性质的影响。包括:研究背景;计算方法与模型;Be、Mg及其H化物对金刚石电子性质的影响;卤素X(=F,Cl,Br,I)对金刚石电子性质的影响及本章小结。
第五章氢对硼掺杂金刚石材料电子性质的影响。系统研究了氢原子对硼掺杂金刚石电子性质的影响,对氢原子与硼掺杂金刚石之间的相互作用做了全面研究。包括:研究背景;计算方法与模型;结果与讨论;氢对硼掺杂金刚石导电性影响的实验检测及本章小结。
第六章总结与展望。对本论文进行了总结,并对以后拟开展的工作进行了展望。
As a wide band-gap semiconductor, diamond is of outstanding physical and chemical properties. It has been associated with a broad range of applications in advanced-technology fields, especially in those of high temperature, high frequency and high power electronic devices. However, the application of diamond as an electronic material is limited by the lack of the available n-type material and thus the high quality diamond device has not yet been achieved although its p-type material can be obtained. Consequently, it is a key issue to obtain an available n-type diamond material for the application of diamond semiconductor.
Great efforts have been made both theoretically and experimentally to obtain available n-type diamond materials. In general, it is attempted to dope N or P dopant into diamond. However, it is difficult to realize the purpose owing to various reasons. For example, it has been considered that the substitutional P (P_s) is the most available donor in diamond. However, the electronic properties of P-doped diamond are not satisfied by the carrier compensation effect. Experimental study indicated that the compensator density increases monotonically with the P concentration increasing. To improve the doping efficiency, it is necessary to reveal the origin of the carrier compensation effect and reduce the carrier compensation ratio in P-doped diamond. So far, most of the interest for the n-type diamond materials has been limited to doping with the group I elements Li and Na; group V elements N, P, As and Sb; group VI elements O, S, Se and Te. Unfortunately, the available n-type diamond has not yet been achieved. So it is essential to look for other donor dopants. In addition, the experimental results showed that H atom plays many roles on the electronic properties of diamond, and there is still controversial about the origin of H effect on the electronic properties of B-doped p-type diamond. Therefore, it is important to carry out the related study for the application and exploitation of diamond materials. In this dissertation, we studied the related issues mentioned above based on density functional theory:
1. We explored the origin of carrier compensation in P-doped diamond. The results showed that the vacancy concentration increases with the P content increasing in diamond and the monovacancy, divacancy and trivacancy are formed sequentially. The compensation ability of vacancy complexes increased in the order monovacancy < divacancy < trivacancy. This work provides a theoretical foundation for the understanding of mechanism of carrier compensation and the improvement of electronic properties in P-doped diamond.
2. We studied the effect of Be, Mg and halogen on the electronic properties of diamond. It was found that the interstitial Be- or Mg- doped diamond are of n-type metal conductivity character. And substitutional I-doped diamond also showed a good n-type behavior. The further results indicated that H atom could reduce donor behavior in diamond and the donor dopants doping diamond should be carried out in H-poor conditions. The work gives a theoretical foundation for looking for possible donor of diamond and doping conditions.
3. We have systemically investigated the influence of H atoms on the electronic properties of passivated system. According to the comprehensive understanding for the interaction between H atoms and passivated system, it was found that H atoms made the passivated system show n-type, p-type or insulator behavior dependence on the hybridization between B_s and H orbitals. The results provide a theoretical foundation for controlling the electronic properties of doped diamond reasonably in experiment.
The structure of the dissertation is as follows.
Chapter 1 is INTRODUCTION, in which we introduce the background and significance of dissertation and elucidate the theoretical and actual significance of the dissertation. It is composed of fundamental properties of diamond, physical and chemical properties of diamond, research progress of diamond and research contents.
Chapter 2 is FOUNDATION OF DENSITY FUNCTIONAL THEORY, in which we briefly introduce the basic concept of DFT and review its recent progress. It is composed of first-principle calculation and density functional theory, exchange-correlation energy functional, plane-wave and pseudopotential method, improvement and extension of DFT.
Chapter 3 is THEORETICAL CHARACTERIZATION OF CARRIER COMPENSATION IN P-DOPED DIAMOND, in which we explore the origin of carrier compensation in P-doped diamond based on DFT. It is composed of background, calculations and method, results and discussion and conclusions.
Chapter 4 is EFFECT OF BE、MG AND HALOGEN DOPANTS ON ELECTRONIC PROPERTIES OF DIAMOND, in which we study the effect of Be, Mg and halogen on the electronic properties of diamond. It is composed of background, calculations and method, effect of Be、Mg and H complexes on electronic properties, effect of Halogen X (=F, Cl, Br, I) on electronic properties and conclusions.
Chapter 5 is EFFECT OF HYDROGEN ON ELECTRONIC PROPERTIES OF B-DOPED DIAMOND, in which we have systemically investigated the influence of H atoms on the electronic properties of passivated system. It is composed of background, calculations and method, results and discussion, effect of H on conductivity of B-doped diamond by experiment and conclusions.
Chapter 6 is SUMMARY AND PROSPECT, in which we summarize the conclusions of this dissertation and previewed the further studies.
引文
[1]P.W.May,Phil.Trans.R.Scc.Lond.A 358(2000) 473.
[2]Gehan A.J.Amaratunga,Science 297(2002)1657.
[3]S.Koizumi,K.Watanabe,M.Hasegawa,H.Kanda,Science 292(2001)1899.
[4]B.D.Yu,Y.Miyamoto,O.Sugino,Appl.Phys.Lett.76(2000) 976.
[5]V.I.Polyakov et al.,Diam.Relat.Mater.10(2001) 593.
[6]R.Kalish,Diam.Relat.Mater 10(2001) 1749.
[7]T.Miyazaki,H.Okushi,T.Uda,Phys.Rev.Lett.88(2002) 066402.
[8]J.Birrell et al.,Appl.Phys.Lett.81(2002) 2235.
[9]J.Chevallier et al.,Diam.Relat.Mater.11(2002)1566.
[10]Z.Teukam,J.Chevallier,et al.,Nature.Mater.2(2003) 482.
[11]E.B.Lombardi,A.Mainwood,K.Osuch.,Phys.Rev.B 70(2004) 205201.
[12]C.Saguy,A.Reznik,et al.,Diam.Relat.Mater.13(2004) 700.
[13]R.Kalish,S.Dhar,L.C.Feldrnan,Diam.Relat.Mater.13(2004) 700.
[14]J.P.Goss et al.,Phys.Rev.B 72(2005) 035214.
[15]H.Kato,H.Watanabe,S.Yamasaki et al.,Diam.Relat.Mater.15(2006) 548.
[16]G.Morell,A.Gonz'alez-Berr'los,et al.,JMater Sci:Mater Electron 17(2006)443.
[17]M.Nishitani-Gamo.C.Xiao,et al.,Thin Solidfilms 382(2001) 113.
[18]S.Bhattacharyya,O.Auciello,et al.,Appl.Phys.Lett.79(2001) 1441.
[19]Jan.Isberg,J.Hammersberg et al.,Science 297(2002) 1670.
[20]C.Nebel,Nature Mater.2(2003) 431.
[21]A.Mainwood,J Mater Sci:Mater Electron 17(2006) 453.
[22]A.M.Zaitsev,Optical Properties of Diamond:a Data Handbook,Springer-Verlag,Berlin(2001) 389
[23]W.J.P.Van Enckevort,Synthetic Diamond." Emerging CVD Science and Technology(1994) 322.
[24]J.I.Pankove,C.H.Qiu,Synthetic Diamond." Emerging CVD Science and Technology(1994) 403
[25]J.Walker,Rep.Prog.,Phys.,42(1979) 1605.
[26]A.T.Collins,E.C.Lightowlers,Phys.Rev.171(1968) 843.
[27]Dischler,Wild.Low-pressure synthetic Diamond,Springer(1998).
[28]M.F(u｜¨)ner,C.Wild,P.Koidl,Appl.Phys.Lett.72(1998) 1149.
[29]M.F(u｜¨)ner,C.Wild,P.Koidl,Surf.Coat.Techno 116-119(1999) 853.
[30]吕反修,金刚石薄膜,李金桂主编,现代表面工程设计手册,北京:国防工业出版社(2000).
[31]J.I.Pankove,C.H.Qiu,Synthetic Diamond:Emerging CVD Science and Technology(1994) 403.
[32]J.F.Prins,Phys.Rev.B 38(1988) 5576.
[33]F.Fontaine,C.Uzan-Saguy,B.Philosoph et al.,Appl.Phys.Let.68(1996) 2264.
[34]V.Thomas,M.Jan,Zaitsev et al.,Diam.Relat.Mater.13(2004) 1822.
[35]G.Sh.Gildenblat,S.A.Grot et al.,Proc.IEEE 79(1991) 647.
[36]S.A.Kajihara,A.Antonelli,Bemholc et al.,Phys.Rev.Lett.66(1991) 2010.
[37]M.E.Zvanut,W.E.Carlos,Jr.JA.Freitas et al.,Appl.Phys.Lett.65(1994) 2287.
[38]S.Prawer,D.N.Jamieson,R.J.Walker,K.K.Lee et al.,Diamond Film Technol.6(1996) 351.
[39]A.T.Collins,Properties and Growth of Diamond,INSPEC(1994) 284.
[40]G.Braunstein,R.Kalish,Appl.Phys.Lett.38(1981) 416.
[41]S.Prawer,D.N.Jamieson,R.J.Walker et al.,Diamond Films and Technology 6(1996) 351.
[42]J.F.Prins,Diamond Film.Technol.8(1998) 181.
[43]J.F.Prins,Phys.Rev.B.61(1999) 7191.
[44]X.J.Hu,R.B.Li,H.S.Shen et al.,Carbon 42(2004) 1501.
[45]R.B.Li,X.J.Hu,H.S.Shen et al.,Materials Letters 58(2004) 1835.
[46]S.J.Sque,R.Jones,J.P.Goss,and P.R.Briddon,Phys.Rev.Lett.92(2004)017402.
[47]C.X.Yan,Y.Dai,B.B.Huang,R.Long,M.Guo,Computational Materials Science 44(2009) 1286.
[48]C.X.Yan,Y.Dai,B.B.Huang,The first-principles study of Halogen impurity in diamond,(submitted).
[49]Z.Teukam,Jacques,Chevallier et al.,Nature Materials 2(2003) 482.
[50]S.Koizumi,T.Teraji,H.Kanda,Diamond and Related Materials 9(2000) 935.
[1]M.Born,J.R.Oppenheimer.Z.Quantentheorie der Moleketn,Ann.Phys.,84(1927) 457.
[2]D.R.Hartree.Preceedings of the Cambridge Philosophical Society 24(1928) 89.
[3]D.R.Hartree.Preceedings of the Cambridge Philosophical Society 24(1928) 111.
[4]V.Fock.Z.,Phys.61(1930)126.
[5]W.Kohn,J.Sham,Phys.Rev.A 45,(1965) 1133.
[6]J.C.Slater,Quantum Theory of Molecules and Solids,Vol.Ⅳ.Mc Graw-Hill (1982).
[7]A.D.Becke,Phys.Rev.A 38(1988) 3098.
[8]J.P.Perdew,J.A.Chevary,S.H.Vosko,et al.Phys.Rev.B 46(1992) 6671.
[9]A.D.Becke,J.Chem.Phys.84(1986) 4524.
[10]J.P.Perdew,K.Burke,M.Ernzerhof,Phys.Rev.Lett.77(1997) 1396;Erratum,ibid.78(1997) 1396.
[11]C.Filippi,C.J.Umrigar,M.Taut,J.Chem.Phys.100(1994)1290.
[12]A.D.Becke,J..Chem.Phys.98(1993) 1372.
[13]A.D.Becke,J.Chem.Phys.98(1993) 5648.
[14]P.J.Stevens,J.F.Devlin,C.F.Chabalowski,M.J.Frisch,J.Phys.Chem.98(1994)11623.
[15]E.Wigner,Phys.Rev.46(1934) 1002.
[16]X.Xu,W.A.Goddard Ⅲ,Proc.Natl.Acad.Sci.USA 101(2004)2673.
[17]W.Koch,M.C.Holthausen,A Chemist's Guide to Density Functional Theory second edition Wiley-VCH(2001).
[18]E.J.Baerends,V.Branchadell,M.Sodupe,Chem.Phys.Lett.265(1997) 481.
[19]R.Neumann,N.C.Handy,Chem.Phys.Lett.266(1997)16.
[20]K.Bueke,E.K.U.Gross,Density Functionals:Theory and Applications,Springer,Belin(1998).
[21]A.K.Rajagopal,J.Callaway.Phys.Rev.B 7(1973)1912.
[22]V.I.Anisimov,J.Zaanen,O.K.Andersen,Phys.Rev.B 44(1991)943.
[23]L.Hedin,Phys.Rev.A 139(1965)796.
[24]G.Vignale,M.Rasolt,Phys.Rev.Lett.59(1987)2360.
[25]S.Baroni,S.De Gironcoli,A.Dal Corso,P.Giannozzi,Rev.Mod Phys.73(2001)515.
[1]A.A.Melnikov,A.V.Denisenko,A.M.Zaitsev,A.Shulenkov,V.S.Varichenko,A.R.Filipp,V.A.Dravin,H.Kanda,W.R.Fahrner,J.Appl.Phys.84(1998) 6127.
[2]J.F.Prins,Phys.Rev.B 61(2000) 7191.
[3]Y.Dai,D.D.Dai,C.X.Yan,B.B.Huang,S.H.Han,Phys.Rev.B 71(2005)075421.
[4]S.A.Kajihara,A.Antonelli,J.Bemholc,R.Car,Phys.Rev.Lett.66(1991) 2010.
[5]J.E.Lowther,Phys.Rev.B 67(2003) 115206.
[6]X.J.Hu,R.B.Li,H.S.Shen,Y.B.Dai,X.C.He,Carbon 42(2004) 1501.
[7]S.J.Sque,R.Jones,J.P.Goss,P.R.Briddon,Phys.Rev.Lett.92(2004) 017402.
[8]M.E.Zvanut,W.E.Carlos,J.A.Freitas,Jr.,K.D.Jamison,R.P.Hellmer,Appl.Phys.Lett.65(1994) 2287.
[9]A.B.Anderson,S.P.Mehandru,Phys.Rev.B 48(1993) 4423.
[10]H.Kato,S.Yamasaki,H.Okushi,Appl.Phys.Lett.86(2005) 222111.
[11]S.Koizumi,T.Teraji,H.Kanda,Diam.Relat.Mater.9(2000) 935.
[12]M.Suzuki,H.Yoshida,N.Sakuma,T.Ono,T.Sakai,S.Koizumi,Appl.Phys.Lett.84(2004) 2349.
[13]H.Kato,W.Futako,S.Yamasaki,H.Okushi,Diam.Relat.Mater.14(2005) 340.
[14]S.Koizumi,M.Kamo,Y.Sato,H.Ozaki,T.Inuzuka,Appl.Phys.Lett.71(1997)1065.
[15]T.Saito,M.Kameta,K.Kusakabe,S.Morooka,H.Maeda,Y.Hayashi,T.Asano,Jpn.J.Appl.Phys.37(1998) L543.
[16]S.Koizumi,Phys.Stat.Sol.(a) 172(1999) 71.
[17]L.G.Wang,A.Zunger,Phys.Rev.B 66(2002) 161202(R).
[18]R.Jones,J.E.Lowther,J.Goss,Appl.Phys.Lett.69(1996) 2489.
[19]J.P.Goss,P.R.Briddon,M.J.Rayson,S.J.Sque,R.Jones,Phys.Rev.B 72(2005)035214.
[20]T.Miyazaki,S.Yamasaki,Physica B 376-377(2006) 304.
[21]H.Kato,S.Yamasaki,H.Okushi,Diam.Relat.Mater.16(2007) 796.
[22]J.Chevallier,B.Theys,A.Lusson,C.Grattepain,A.Deneuville,E.Gheeraert,Phys.Rev.B 58(1998) 7966.
[23]E.B.Lombardi,A.Mainwood,K.Osuch,Diam.Relat.Mater.12(2003) 490.
[24]J.P.Goss,R.Jones,M.I.Heggie,C.P.Ewels,P.R.Briddon,S.(O｜¨)berg,Phys.Star.Sol.(a) 186(2001) 263.
[25]T.Miyazaki,H.Okushib,Diam.Relat.Mater.11(2002) 323.
[26]A.M.Edmonds,M.E.Newton,P.M.Martineau,D.J.Twitchen,S.D.Williams,Phys.Rev.B 77(2008) 245205.
[27]C.Glover,M.E.Newton,P.Martineau,D.J.Twitchen,J.M.Baker,Phys.Rev.Lett.90(2003) 185507.
[28].M.J.Shaw,P.R.Briddon,J.P.Goss,M.J.Rayson,A.Kerddge,A.H.Harker,A.M.Stoneham,Phys.Rev.Lett.95(2005) 105502.
[29]A.Kerridge,A.H.Harker,A.M.Stoneham,J.Phys.:Condens.Matter.16(2004)8743.
[30]J.P.Goss,P.R.Briddon,R.Jones,S Sque,J.Phys.:Condens.Matter.15(2003)$2903.
[31]M.D.Segall,P.J.D.Lindan,M.J.Probert,C.J.Pickard,P.J.Hasnip,S.J.Clark,M.C.Payne,J.Phys.:Condens.Matter.14(2002) 2717.
[32]D.Vanderbit,Phys.Rev.B 23(1990) 5408.
[33]J.P.Perdew,K.Burke,M.Ernzerhof,Phys.Rev.Lett.77(1996) 3865.
[34]R.Long,Y.Dai,M.Guo,L.Yu,B.B.Huang,R.Q.Zhang,W.J.Zhang,Diam.Relat.Mater.17(2008) 234.
[35]J.H.Wu,F.Hagelberg,Phys.Rev.B 76(2007) 155409.
[36]H.J.Monkhorst,J.D.Pack,Phys.Rev.B 13(1976) 5188.
[37]D.A.Liberman,Phys.Rev.B 62(2000) 6851.
[38]J.P.Goss,P.R.Briddon,Phys.Rev.B 77(2008) 035211.
[39]E.K.Liu,B.S.Zhu,J.S.Luo,Semiconductor Physics By National Defence Industry Press(2006) 126.
[40]S.A.Kajihare,A.Antonelli,J.Bernhoic,R.Car,Phys.Rev.Lett.66(1991) 2010.
[41]L.G.Wang,Alex Zunger,Phys.Rev.B 66(2002) 161202(R).
[42]T.Miyazaki,H.Okushi,Diam.Relat.Mater.10(2001) 449.
[43]R.Q.Hood,P.R.C.Kent,R.J.Needs,P.R.Briddon,Phys.Rev.Lett.91(2003)076403.
[44]A.Zywietz,J.Furthmtiller,F.Bechstedt,Phys.Star.Sol.(b) 210(1998) 13.
[45]M.Rummukainen,I.Makkonen,V.Ranki,M.J.Puska,K.Saarinen,H.-J.L.Gossmann,Phys.Rev.Lett.94(2005) 165501.
[46]E.Gheeraert,S.Koizumi,T.Teraji,H.Kanda,SolidState Commun.113(2000)577.
[1]H.Kato,S.Yamasaki,H.Okushi,Appl.Phys.Lett.86(2005) 222111.
[2]J.F.Prins,Phys.Rev.B 61(2000) 7191.
[3]Y.Dai,D.D.Dai,C.X.Yan,B.B.Huang,S.H.Han,Phys.Rev.B 71(2005)075421.
[4]S.A.Kajihara,A.Antonelli,J.Bernholc,R.Car,Phys.Rev.Lett.66(1991) 2010.
[5]J.E.Lowther,Phys.Rev.B 67(2003) 115206.
[6]X.J.Hu,R.B.Li,H.S.Shen,Y.B.Dai,X.C.He,Carbon 42(2004) 1501.
[7]R.B.Li,X.J.Hu,H.S.Shen,X.C.He,Mater.Lett.58(2004) 1835.
[8]S.J.Sque,R.Jones,J.P.Goss,P.R.Briddon,Phys.Rev.Lett.92(2004) 017402.
[9]M.E.Zvanut,W.E.Carlos,J.A.Freitas,Jr.,K.D.Jamison,R.P.Hellmer,Appl.Phys.Lett.65(1994) 2287.
[10]S.Prawer,D.N.Jamieson,R.J.Walker,K.K.Lee,F.Watt,R.Kalish,Diam.Film Technol.6(1996) 351.
[11]A.B.Anderson,S.P.Mehandru,Phys.Rev.B 48(1993) 4423.
[12]A.A.Melnikov,A.V.Denisenko,A.M.Zaitsev,A.Shulenkov,V.S.Varichenko,A.R.Filipp,V.A.Dravin,H.Kanda,W.R.Fahrner,J.Appl.Phys.84(1998) 6127.
[13]S.Koizumi,T.Teraji,H.Kanda,Diam.Relat.Mater.9(2000) 935.
[14]M.Suzuki,H.Yoshida,N.Sakuma,T.Ono,T.Sakai,S.Koizumi,Appl.Phys.Lett.84(2004) 2349.
[15]H.Kato,W.Futako,S.Yamasaki,H.Okushi,Diam.Relat.Mater.14(2005) 340.
[16]S.Koizumi,M.Suzuki,Phys.Stat.Sol.(a) 203(2006) 3358.
[17]B.B.Li,M.C.Tosin,A.C.Peterlevitz,V.Baranauskasa,Appl.Phys.Lett.73(1998) 812.
[18]I.Sakaguchi,M.N.-Gamo,Y.Kikuchi,E.Yasu,H.Haneda,T.Suzuki,T.Ando,Phys.Rev.B 60(1999) R2139.
[19]R.Kalish,A.Reznik,C.Uzan-Saguy,C.Cytermann,Appl.Phys.Lett.76(2000)757.
[20]D.Saada,J.Adler,R.Kalish,Appl.Phys.Lett.77(2000) 878.
[21]E.B.Lombardi,A.Mainwood,K.Osuch,Phys.Rev.B 76(2007) 155203.
[22]J.P.Goss,P.R.Briddon,Phys.Rev.B 75(2007) 075202.
[23]T.Miyazaki,H.Okushi,T.Uda,Phys.Rev.Lett.88(2002) 066402.
[24]J.P.Goss,J.Phys.:Condens.Matter.15(2003) R551.
[25]T.Miyazaki,H.Okushi,Diam.Relat.Mater.11(2002) 323.
[26]Y.Dai,C.X.Yah,A.Y.Li,Y.Zhang,S.H.Han,Carbon 43(2005) 1009.
[27]Z.Teukam,J.Chevallier,J.Chevallier,C.Saguy,R.Kalish,D.Ballutaud,M.Barbe,F.Jomard,A.T.Carli,C.Cytermann,J.E.Butler,M.Bernard,C.Baron,A.Deneuville,Nat.Mater.2(2003) 482.
[28]R.Kalish,C.Saguy,C.Cytermann,J.Chevallier,Z.Teukam,F.Jomard,T.Kociniewski,D.Ballutaud,J.E.Butler,C.Baron,A.Deneuville,J.Appl.Phys.96(2004) 7060.
[29]C.Saguy,R.Kalish,C.Cytermann,Z.Teukam,J.Chevallier,F.Jomard,A.Tromson-Carli,J.E.Butler,C.Baron,A.Deneuville,Diam.Relat.Mater.13(2004)700.
[30]C.Saguy,R.Kalish,J.Chevallier,F.Jomard,C.Cytermann,B.Philosoph,T.Kociniewski,D.Ballutaud,C.Baron,A.Deneuville,Diam.Relat.Mater.16(2007)1459.
[31]Y.Dai,D.D.Dai,D.H.Liu,S.H.Hart,B.B.Huang,Appl.Phys.Lett.84(2004)1895.
[32]Y.F.Yan,J.B.Li,S.H.Wei,M.M.AI-Jassim,Phys.Rev.Lett.98(2007) 135506.
[33]Y.Cai,T.H.Zhang,A.B.Anderson,J.C.Angus,L.N.Kostadinov,T.V.Albu,Diam.Relat.Mater.15(2006) 1868.
[34]E.B.Lombardi,A.Mainwood,K.Osuch,Phys.Rev.B 70(2004) 205201.
[35]J.Chevallier,B.Theys,A.Lusson,C.Grattepain,A.Deneuville,E.Gheeraert,Phys.Rev.B 58(1998) 7966.
[36]E.B.Lombardi,A.Mainwood,K.Osuch,Diam.Relat.Mater.12(2003) 490.
[37]S.Pal,A.Ingale,V.K.Dixit,T.K.Sharma,S.Porwal,P.Tiwari,A.K.Nath,J.Appl.Phys.101(2007) 044311.
[38]C.D.Latham,R.M.Nieminen,C.J.Fall,R.Jones,S.(O|¨)berg,P.R.Briddon,Phys.Rev.B 67(2003) 205206.
[39]Q.X.Zhao,B.O.Fimland,U.S(o|¨)dervall,M.Willander,E.Selvig,Appl.Phys.Lett.71(1997) 2139.
[40]M.D.Segall,P.J.D.Lindan,M.J.Probert,C.J.Pickard,P.J.Hasnip,S.J.Clark,M.C.Payne,J.Phys.:Condens.Matter.14(2002) 2717.
[41]J.P.Perdew,K.Burke,M.Emzerhof,Phys.Rev.Lett.77(1996) 3865.
[42]H.J.Monkhorst,J.D.Pack,Phys.Rev.B 13(1976) 5188.
[43]R.Job,M.Wemer,A.Denisenko,A.Zaitsev,W.R.Fahrner,Diam.Relat.Mater.5(1996) 757.
[44]S.Prawer,C.Uzan-Saguy,G.Braunstein,R.Kalish,Appl.Phys.Lett.63(1993)2502.
[1]J.Chevallier,B.Theys,A.Lusson,C.Grattepain,A.Deneuville,E.Gheeraert,Phys.Rev.B 58(1998) 7966.
[2]E.B.Lombardi,A.Mainwood,K.Osuch,Diam.Relat.Mater.12(2003) 490.
[3]S.J.Sque,R.Jones,J.P.Goss,P.R.Briddon,Phys.Rev.Lett.92(2004) 017402.
[4]Z.Teukam,J.Chevallier,C.Saguy,R.Kalish,D.Ballutaud,M.Barbe,F.Jomard,A.Tromson-carli,C.Cytermann,J.Butler,M.Bernard,C.Barron,A.Deneuville,Nature Mater.2(2003) 482.
[5]N.Mizuochi,M.Ogura,H.Watanabe,J.Isoya,H.Okushi,S.Yamasaki,Diam.Relat.Mater.13(2004)2096.
[6]M.Ogura,N.Mizuochi,S.Yamasaki,H.Okushi,Diam.Relat.Mater.14(2005)2023.
[7]R.Kalish,S.Dhar,L.C.Feldman,Diam.Relat.Mater.14(2005) 1600.
[8]R.Kalish,C.Saguy,C.Cytermann,J.Chevallier,Z.Teukam,F.Jomard,T.Kociniewski,D.Ballutaud,J.E.Butler,C.Baron,A.Deneuville,J.Appl.Phys.96(2004) 7060.
[9]C.Saguy,R.Kalish,C.Cytermann,Z.Teukam,J.Chevallier,F.Jomard,A.Trornson-Carli,J.E.Butler,C.Baron,A.Deneuville,Diam.Relat.Mater.13(2004)700.
[10]J.Chevallier,Z.Teukam,C.Saguy,R.Kalish,C.Cytermann,F.Jomard,M.Barbe,T.Kociniewski,J.E.Butler,C.Baron,A.Deneuville,Phys.Stat.Sol(a) 201(2004)2444.
[11]J.P.Goss,P.R.Briddon,R.Jones,S.J.Sque,Diam.Relat.Mater.13(2004) 684.
[12]J.P.Goss,R.Jones,M.I.Heggie,C.P.Ewels,P.R.Briddon,S.Oberg,Phys.Rev.B 65(2002) 115207.
[13]Y.Dai,D.D.Dai,D.H.Liu,S.H.Han,B.B.Huang,Appl.Phys.Lett.84(2004)1895.
[14]J.P.Goss,P.R.Briddon,S.J.Sque,R.Jones,Phys.Rev.B 69(2004) 165215.
[15] Y. Cai, T. H. Zhang, A. B. Anderson, J. C. Angus, L. N. Kostadinov, T. V. Albu, Diam. Relat. Mater. 15 (2006) 1868.
[16] C. Saguy, R. Kalish, J. Chevallier, F. Jomard, C. Cytermann, B. Philosoph, T. Kociniewski, D. Ballutaud, C. Baron, A. Deneuville, Diam. Relat. Mater. 16 (2007) 1459.
[17] Y. F. Yan, J. B. Li, S. H. Wei, M. M. Al-Jassim, Phys. Rev. Lett. 98 (2007) 135506.
[18] C. X. Yan, Y. Dai, M. Guo, L. Yu, D. H. Liu, B. B. Huang, R. Q. Zhang, W. J. Zhang, I. Bello, Sci. Technol. Adv. Mater. 9 (2008) 025014.
[19] N. Tsubouchi, M. Ogura, Y. Horino, H. Okushi, Appl. Phys. Lett. 89 (2006) 012101.
[20] M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, M. C. Payne, J. Phys.: Condens. Matter. 14 (2002) 2717.
[21] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. ReV. Lett. 77 (1996) 3865.
[22] H. J. Monkhorst, J. D. Pack, Phys. ReV. B 13 (1976) 5188.
[23] S. B. Zhang, and J. E. Northrup, Phys. Rev. Lett. 67 (1991)2339. Bernard, A. Deneuville, E. Gheeraert, J. Chevallie, Diam. Relat. Mater. 10 (2001) 453.
[24] Y. Cai, T. H. Zhang, A. B. Anderson, J. C. Angus, L. N. Kostadinov, T. V. Albu, Diam. Relat. Mater. 15 (2006) 1868.
[1]A.A.Melnikov,A.V.Denisenko,A.M.Zaitsev,A.Shulenkov,V.S.Varichenko,A.R.Filipp,V.A.Dravin,H.Kanda,W.R.Fahrner.J.Appl.Phys.84(1998) 6127.
[2]J.F.Prins,Phys.Rev.B 61(2000) 7191.
[3]Y.Dai,D.D.Dai,C.X.Yan,B.B.Huang,S.H.Han,Phys.Rev.B 71(2005)075421.
[4]S.A.Kajihara,A.Antoneili,J.Bemholc,R.Car,Phys.Rev.Lett.66(1991) 2010.
[5]J.E.Lowther,Phys.Rev.B 67(2003) 115206.
[6]X.J.Hu,R.B.Li,H.S.Shen,Y.B.Dai,X.C.He,Carbon 42(2004) 1501.
[7]S.J.Sque,R.Jones,J.P.Goss,P.R.Briddon,Phys.Rev.Lett.92(2004) 017402.
[8]M.E.Zvanut,W.E.Carlos,J.A.Freitas,Jr.,K.D.Jamison,R.P.Hellmer,Appl.Phys.Lett.65(1994) 2287.
[9]A.B.Anderson,S.P.Mehandru,Phys.Rev.B 48(1993) 4423.
[10]H.Kato,S.Yamasaki,H.Okushi,Appl.Phys.Lett.86(2005) 222111.
[11]S.Koizumi,T.Teraji,H.Kanda,Diam.Relat.Mater 9(2000) 935.
[12]M.Suzuki,H.Yoshida,N.Sakuma,T.Ono,T.Sakai,S.Koizumi,Appl.Phys.Lett.84(2004) 2349.
[13]H.Kato,W.Futako,S.Yamasaki,H.Okushi,Diam.Relat.Mater.14(2005) 340.
[14]S.Koizumi,a) M.Kamo,Y.Sato,H.Ozaki,T.Inuzuka,Appl.Phys.Lett.71(1997)1065.
[15]T.Saito,M.Kameta,K.Kusakabe,S.Morooka,H.Maeda,Y.Hayashi,T.Asano,Jpn.J.Appl.Phys.37(1998) L543.
[16]S.Koizumi,Phys.Stat.Sol.(a) 172(1999) 71.
[17]L.G.Wang,A.Zunger,Phys.Rev.B 66(2002) 161202(R).
[18]R.Jones,J.E.Lowther,J.Goss,Appl.Phys.Lett.69(1996) 2489.
[19]J.P.Goss,P.R.Briddon,M.J.Rayson,S.J.Sque,R.Jones,Phys.Rev.B 72(2005)035214.
[20]T.Miyazaki,S.Yamasaki,Physica B 376-377(2006) 304.
[21]H.Kato,S.Yamasaki,H.Okushi,Diam.Relat.Mater 16(2007) 796.
[22] J. Chevallier, B. Theys, A. Lusson, C. Grattepain, A. Deneuville, E. Gheeraert, Phys. Rev. B 58 (1998) 7966.
[23] E. B. Lombardi, A. Mainwood, K. Osuch, Diam. Relat. Mater. 12 (2003) 490.
[24] J. P. Goss, R. Jones, M. I. Heggie, C. P. Ewels, P. R. Briddon, S. Oberg, Phys. Stat.Sol.(a) 186 (2001) 263.
[25] E. B. Lombardi, A. Mainwood, K. Osuch, Diam. Relat. Mater. 12 (2003) 490.
[26] T. Miyazaki, H. Okushib, Diam. Relat. Mater. 11 (2002) 323.
[27] A. M. Edmonds, M. E. Newton, P. M. Martineau, D. J. Twitchen, S. D. Williams, Phys. Rev. B 77 (2008) 245205.
[28] C. Glover, M. E. Newton, P. Martineau, D. J. Twitchen, J. M. Baker, Phys. Rev. Lett. 90(2003)185507.
[29]. M. J. Shaw, P. R. Briddon, J. P. Goss, M. J. Rayson, A. Kerridge, A. H. Harker, A. M. Stoneham, Phys. Rev. Lett. 95 (2005) 219901.
[30] A. Kerridge, A. H. Harker, A. M. Stoneham, J. Phys.: Condens. Matter. 16 (2004) 8743.
[31] J. P. Goss, P. R. Briddon, R. Jones, S Sque, J. Phys.: Condens. Matter. 15 (2003) S2903.
[32] M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, M. C. Payne, J. Phys.: Condens. Matter. 14 (2002) 2717.
[33] D. Vanderbit, Phys. Rev. B 23 (1990) 5408.
[34] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 11 (1996) 3865.
[35] R. Long, Y. Dai, M. Guo, L. Yu, B. B. Huang, R. Q. Zhang, W. J. Zhang, Diam. Relat. Mater. 17(2008)234.
[36] J. H. Wu, F. Hagelberg, Phys. Rev. B 76 (2007) 155409.
[37] H. J. Monkhorst, J. D. Pack, Phys. Rev. B 13 (1976) 5188.
[38] D. A. Liberman, Phys. Rev. B 62 (2000) 6851.
[39] J. P. Goss, P. R. Briddon , Phys. Rev. B 11 (2008) 035211.
[40] E. K. Liu, B. S. Zhu, J. S. Luo, Semiconductor Physics By National Defence Industry Press (2006) 126.
[41] S. A. Kajihare, A. Antonelli, J. Bernholc, R. Car, Phys. Rev. Lett. 66 (1991) 2010.
[42]L.G.Wang,Alex Zunger,Phys.Rev.B 66(2002) 161202(R).
[43]T.Miyazaki,H.Okushi,Diam.Relat.Mater.10(2001) 449.
[44]R.Q.Hood,P.R.C.Kent,R.J.Needs,P.R.Briddon,Phys.Rev.Lett.91(2003)076403.
[45]A.Zywietz,J.Furthmtiller,F.Bechstedt,Phys.Stat.Sol.(b) 210(1998) 13.
[46]M.Rummukainen,I.Makkonen,V.Ranki,M.J.Puska,K.Saarinen,H.-J.L.Gossmann,Phys.Rev.Lett.94(2005) 165501.
[47]E.Gheeraert,S.Koizumi,T.Teraji,H.Kanda,SolidState Commun.113(2000)577.
[1] H. Kato, S. Yamasaki, H. Okushi, Appl Phys. Lett. 86 (2005) 222111.
[2] J. F. Prins, Phys. Rev. B 61 (2000) 7191.
[3] Y. Dai, D. D. Dai, C. X. Yan, B. B. Huang, S. H. Han, Phys. Rev. B 71 (2005) 075421.
[4] S. A. Kajihara, A. Antonelli, J. Bernholc, R. Car, Phys. Rev. Lett. 66 (1991) 2010.
[5]J.E.Lowther,Phys.Rev.B 67(2003) 115206.
[6]X.J.Hu,R.B.Li,H.S.Shen,Y.B.Dai,X.C.He,Carbon 42(2004) 1501.
[7]R.B.Li,X.J.Hu,H.S.Shen,X.C.He,Mater.Lett.58(2004) 1835.
[8]S.J.Sque,R.Jones,J.P.Goss,P.R.Briddon,Phys.Rev.Lett.92(2004) 017402.
[9]M.E.Zvanut,W.E.Carlos,J.A.Freitas,Jr.,K.D.Jamison,R.P.Hellmer,Appl.Phys.Lett.65(1994) 2287.
[10]S.Prawer,D.N.Jamieson,R.J.Walker,K.K.Lee,F.Watt,R.Kalish,Diam.Film Technol.6(1996) 351.
[11]A.B.Anderson,S.P.Mehandru,Phys.Rev.B 48(1993) 4423.
[12]A.A.Melnikov,A.V.Denisenko,A.M.Zaitsev,A.Shulenkov,V.S.Varichenko,A.R.Filipp,V.A.Dravin,H.Kanda,W.R.Fahrner,J..Appl.Phys.84(1998) 6127.
[13]S.Koizumi,T.Teraji,H.Kanda,Diam.Relat.Mater.9(2000) 935.
[14]M.Suzuki,H.Yoshida,N.Sakuma,T.Ono,T.Sakai,S.Koizumi,Appl.Phys.Lett.84(2004) 2349.
[15]H.Kato,W.Futako,S.Yamasaki,H.Okushi,Diam.Relat.Mater.14(2005) 340.
[16]S.Koizumi,M.Suzuki,Phys.Stat.Sol.(a) 203(2006) 3358.
[17]B.B.Li,M.C.Tosin,A.C.Peterlevitz,V.Baranauskasa,Appl.Phys.Lett.73(1998) 812.
[18]I.Sakaguchi,M.N.-Gamo,Y.Kikuchi,E.Yasu,H.Haneda,T.Suzuki,T.Ando,Phys.Rev.B 60(1999) R2139.
[19]R.Kalish,A.Reznik,C.Uzan-Saguy,C.Cytermann,Appl.Phys.Lett.76(2000)757.
[20]D.Saada,J.Adler,R.Kalish,Appl.Phys.Lett.77(2000) 878.
[21]E.B.Lombardi,A.Mainwood,K.Osuch,Phys.Rev.B 76(2007) 155203.
[22]J.P.Goss,P.R.Briddon,Phys.Rev.B 75(2007) 075202.
[23]T.Miyazaki,H.Okushi,T.Uda,Phys.Rev.Lett.88(2002) 066402.
[24]J.P.Goss,J.Phys.:Condens.Matter 15(2003) R551.
[25]T.Miyazaki,H.Okushi,Diam.Relat.Mater.11(2002) 323.
[26]Y.Dai,C.X.Yan,A.Y.Li,Y.Zhang,S.H.Han,Carbon 43(2005) 1009.
[27]Z.Teukam,J.Chevallier,J.Chevallier,C.Saguy,R.Kalish,D.Ballutaud,M. Barbe, F. Jomard, A. T. Carli, C. Cytermann, J. E. Butler, M. Bernard, C. Baron, A. Deneuville, Nat. Mater. 2 (2003) 482.
[28] R. Kalish, C. Saguy, C. Cytermann, J. Chevallier, Z. Teukam, F. Jomard, T. Kociniewski, D. Ballutaud, J. E. Butler, C. Baron, A. Deneuville, J. Appl. Phys. 96 (2004) 7060.
[29] C. Saguy, R. Kalish, C. Cytermann, Z. Teukam, J. Chevallier, F. Jomard, A. Tromson-Carli, J. E. Butler, C. Baron, A. Deneuville, Diam. Relat. Mater. 13 (2004) 700.
[30] C. Saguy, R. Kalish, J. Chevallier, F. Jomard, C. Cytermann, B. Philosoph, T. Kociniewski, D. Ballutaud, C. Baron, A. Deneuville, Diam. Relat. Mater. 16 (2007) 1459.
[31] Y. Dai, D. D. Dai, D. H. Liu, S. H. Han, B. B. Huang, Appl. Phys. Lett. 84 (2004) 1895.
[32] Y. F. Yan, J. B. Li, S. H. Wei, M. M. Al-Jassim, Phys. Rev. Lett. 98 (2007) 135506.
[33] Y. Cai, T. H. Zhang, A. B. Anderson, J. C. Angus, L. N. Kostadinov, T. V. Albu, Diam. Relat. Mater. 15 (2006) 1868.
[34] E. B. Lombardi, A. Mainwood, K. Osuch, Phys. Rev. B 70 (2004) 205201.
[35] J. Chevallier, B. Theys, A. Lusson, C. Grattepain, A. Deneuville, E. Gheeraert, Phys. Rev. B 58 (1998) 7966.
[36] E. B. Lombardi, A. Mainwood, K. Osuch, Diam. Relat. Mater. 12 (2003) 490.
[37] S. Pal, A. Ingale, V. K. Dixit, T. K. Sharma, S. Porwal, P. Tiwari, A. K. Nath, J. Appl. Phys. 101 (2007) 044311.
[38] C. D. Latham, R. M. Nieminen, C. J. Fall, R. Jones, S. Oberg, P. R. Briddon, Phys. Rev. B 67 (2003) 205206.
[39] Q. X. Zhao, B. O. Fimland, U. Sodervall, M. Willander, E. Selvig, Appl. Phys. Lett. 71(1997)2139.
[40] M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, M. C. Payne, J. Phys.: Condens. Matter. 14 (2002) 2717.
[41] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 11 (1996) 3865.
[42] H. J. Monkhorst, J. D. Pack, Phys. Rev. B 13 (1976) 5188.
[43]R.Job,M.Wemer,A.Denisenko,A.Zaitsev,W.R.Fahmer,Diam.Relat.Mater.5(1996) 757.
[44]S.Prawer,C.Uzan-Saguy,G.Braunstein,R.Kalish,Appl.Phys.Lett.63(1993)2502.
[2]Gehan A.J.Amaratunga,Science 297(2002)1657.
[3]S.Koizumi,K.Watanabe,M.Hasegawa,H.Kanda,Science 292(2001)1899.
[4]B.D.Yu,Y.Miyamoto,O.Sugino,Appl.Phys.Lett.76(2000) 976.
[5]V.I.Polyakov et al.,Diam.Relat.Mater.10(2001) 593.
[6]R.Kalish,Diam.Relat.Mater 10(2001) 1749.
[7]T.Miyazaki,H.Okushi,T.Uda,Phys.Rev.Lett.88(2002) 066402.
[8]J.Birrell et al.,Appl.Phys.Lett.81(2002) 2235.
[9]J.Chevallier et al.,Diam.Relat.Mater.11(2002)1566.
[10]Z.Teukam,J.Chevallier,et al.,Nature.Mater.2(2003) 482.
[11]E.B.Lombardi,A.Mainwood,K.Osuch.,Phys.Rev.B 70(2004) 205201.
[12]C.Saguy,A.Reznik,et al.,Diam.Relat.Mater.13(2004) 700.
[13]R.Kalish,S.Dhar,L.C.Feldrnan,Diam.Relat.Mater.13(2004) 700.
[14]J.P.Goss et al.,Phys.Rev.B 72(2005) 035214.
[15]H.Kato,H.Watanabe,S.Yamasaki et al.,Diam.Relat.Mater.15(2006) 548.
[16]G.Morell,A.Gonz'alez-Berr'los,et al.,JMater Sci:Mater Electron 17(2006)443.
[17]M.Nishitani-Gamo.C.Xiao,et al.,Thin Solidfilms 382(2001) 113.
[18]S.Bhattacharyya,O.Auciello,et al.,Appl.Phys.Lett.79(2001) 1441.
[19]Jan.Isberg,J.Hammersberg et al.,Science 297(2002) 1670.
[20]C.Nebel,Nature Mater.2(2003) 431.
[21]A.Mainwood,J Mater Sci:Mater Electron 17(2006) 453.
[22]A.M.Zaitsev,Optical Properties of Diamond:a Data Handbook,Springer-Verlag,Berlin(2001) 389
[23]W.J.P.Van Enckevort,Synthetic Diamond." Emerging CVD Science and Technology(1994) 322.
[24]J.I.Pankove,C.H.Qiu,Synthetic Diamond." Emerging CVD Science and Technology(1994) 403
[25]J.Walker,Rep.Prog.,Phys.,42(1979) 1605.
[26]A.T.Collins,E.C.Lightowlers,Phys.Rev.171(1968) 843.
[27]Dischler,Wild.Low-pressure synthetic Diamond,Springer(1998).
[28]M.F(u｜¨)ner,C.Wild,P.Koidl,Appl.Phys.Lett.72(1998) 1149.
[29]M.F(u｜¨)ner,C.Wild,P.Koidl,Surf.Coat.Techno 116-119(1999) 853.
[30]吕反修,金刚石薄膜,李金桂主编,现代表面工程设计手册,北京:国防工业出版社(2000).
[31]J.I.Pankove,C.H.Qiu,Synthetic Diamond:Emerging CVD Science and Technology(1994) 403.
[32]J.F.Prins,Phys.Rev.B 38(1988) 5576.
[33]F.Fontaine,C.Uzan-Saguy,B.Philosoph et al.,Appl.Phys.Let.68(1996) 2264.
[34]V.Thomas,M.Jan,Zaitsev et al.,Diam.Relat.Mater.13(2004) 1822.
[35]G.Sh.Gildenblat,S.A.Grot et al.,Proc.IEEE 79(1991) 647.
[36]S.A.Kajihara,A.Antonelli,Bemholc et al.,Phys.Rev.Lett.66(1991) 2010.
[37]M.E.Zvanut,W.E.Carlos,Jr.JA.Freitas et al.,Appl.Phys.Lett.65(1994) 2287.
[38]S.Prawer,D.N.Jamieson,R.J.Walker,K.K.Lee et al.,Diamond Film Technol.6(1996) 351.
[39]A.T.Collins,Properties and Growth of Diamond,INSPEC(1994) 284.
[40]G.Braunstein,R.Kalish,Appl.Phys.Lett.38(1981) 416.
[41]S.Prawer,D.N.Jamieson,R.J.Walker et al.,Diamond Films and Technology 6(1996) 351.
[42]J.F.Prins,Diamond Film.Technol.8(1998) 181.
[43]J.F.Prins,Phys.Rev.B.61(1999) 7191.
[44]X.J.Hu,R.B.Li,H.S.Shen et al.,Carbon 42(2004) 1501.
[45]R.B.Li,X.J.Hu,H.S.Shen et al.,Materials Letters 58(2004) 1835.
[46]S.J.Sque,R.Jones,J.P.Goss,and P.R.Briddon,Phys.Rev.Lett.92(2004)017402.
[47]C.X.Yan,Y.Dai,B.B.Huang,R.Long,M.Guo,Computational Materials Science 44(2009) 1286.
[48]C.X.Yan,Y.Dai,B.B.Huang,The first-principles study of Halogen impurity in diamond,(submitted).
[49]Z.Teukam,Jacques,Chevallier et al.,Nature Materials 2(2003) 482.
[50]S.Koizumi,T.Teraji,H.Kanda,Diamond and Related Materials 9(2000) 935.
[1]M.Born,J.R.Oppenheimer.Z.Quantentheorie der Moleketn,Ann.Phys.,84(1927) 457.
[2]D.R.Hartree.Preceedings of the Cambridge Philosophical Society 24(1928) 89.
[3]D.R.Hartree.Preceedings of the Cambridge Philosophical Society 24(1928) 111.
[4]V.Fock.Z.,Phys.61(1930)126.
[5]W.Kohn,J.Sham,Phys.Rev.A 45,(1965) 1133.
[6]J.C.Slater,Quantum Theory of Molecules and Solids,Vol.Ⅳ.Mc Graw-Hill (1982).
[7]A.D.Becke,Phys.Rev.A 38(1988) 3098.
[8]J.P.Perdew,J.A.Chevary,S.H.Vosko,et al.Phys.Rev.B 46(1992) 6671.
[9]A.D.Becke,J.Chem.Phys.84(1986) 4524.
[10]J.P.Perdew,K.Burke,M.Ernzerhof,Phys.Rev.Lett.77(1997) 1396;Erratum,ibid.78(1997) 1396.
[11]C.Filippi,C.J.Umrigar,M.Taut,J.Chem.Phys.100(1994)1290.
[12]A.D.Becke,J..Chem.Phys.98(1993) 1372.
[13]A.D.Becke,J.Chem.Phys.98(1993) 5648.
[14]P.J.Stevens,J.F.Devlin,C.F.Chabalowski,M.J.Frisch,J.Phys.Chem.98(1994)11623.
[15]E.Wigner,Phys.Rev.46(1934) 1002.
[16]X.Xu,W.A.Goddard Ⅲ,Proc.Natl.Acad.Sci.USA 101(2004)2673.
[17]W.Koch,M.C.Holthausen,A Chemist's Guide to Density Functional Theory second edition Wiley-VCH(2001).
[18]E.J.Baerends,V.Branchadell,M.Sodupe,Chem.Phys.Lett.265(1997) 481.
[19]R.Neumann,N.C.Handy,Chem.Phys.Lett.266(1997)16.
[20]K.Bueke,E.K.U.Gross,Density Functionals:Theory and Applications,Springer,Belin(1998).
[21]A.K.Rajagopal,J.Callaway.Phys.Rev.B 7(1973)1912.
[22]V.I.Anisimov,J.Zaanen,O.K.Andersen,Phys.Rev.B 44(1991)943.
[23]L.Hedin,Phys.Rev.A 139(1965)796.
[24]G.Vignale,M.Rasolt,Phys.Rev.Lett.59(1987)2360.
[25]S.Baroni,S.De Gironcoli,A.Dal Corso,P.Giannozzi,Rev.Mod Phys.73(2001)515.
[1]A.A.Melnikov,A.V.Denisenko,A.M.Zaitsev,A.Shulenkov,V.S.Varichenko,A.R.Filipp,V.A.Dravin,H.Kanda,W.R.Fahrner,J.Appl.Phys.84(1998) 6127.
[2]J.F.Prins,Phys.Rev.B 61(2000) 7191.
[3]Y.Dai,D.D.Dai,C.X.Yan,B.B.Huang,S.H.Han,Phys.Rev.B 71(2005)075421.
[4]S.A.Kajihara,A.Antonelli,J.Bemholc,R.Car,Phys.Rev.Lett.66(1991) 2010.
[5]J.E.Lowther,Phys.Rev.B 67(2003) 115206.
[6]X.J.Hu,R.B.Li,H.S.Shen,Y.B.Dai,X.C.He,Carbon 42(2004) 1501.
[7]S.J.Sque,R.Jones,J.P.Goss,P.R.Briddon,Phys.Rev.Lett.92(2004) 017402.
[8]M.E.Zvanut,W.E.Carlos,J.A.Freitas,Jr.,K.D.Jamison,R.P.Hellmer,Appl.Phys.Lett.65(1994) 2287.
[9]A.B.Anderson,S.P.Mehandru,Phys.Rev.B 48(1993) 4423.
[10]H.Kato,S.Yamasaki,H.Okushi,Appl.Phys.Lett.86(2005) 222111.
[11]S.Koizumi,T.Teraji,H.Kanda,Diam.Relat.Mater.9(2000) 935.
[12]M.Suzuki,H.Yoshida,N.Sakuma,T.Ono,T.Sakai,S.Koizumi,Appl.Phys.Lett.84(2004) 2349.
[13]H.Kato,W.Futako,S.Yamasaki,H.Okushi,Diam.Relat.Mater.14(2005) 340.
[14]S.Koizumi,M.Kamo,Y.Sato,H.Ozaki,T.Inuzuka,Appl.Phys.Lett.71(1997)1065.
[15]T.Saito,M.Kameta,K.Kusakabe,S.Morooka,H.Maeda,Y.Hayashi,T.Asano,Jpn.J.Appl.Phys.37(1998) L543.
[16]S.Koizumi,Phys.Stat.Sol.(a) 172(1999) 71.
[17]L.G.Wang,A.Zunger,Phys.Rev.B 66(2002) 161202(R).
[18]R.Jones,J.E.Lowther,J.Goss,Appl.Phys.Lett.69(1996) 2489.
[19]J.P.Goss,P.R.Briddon,M.J.Rayson,S.J.Sque,R.Jones,Phys.Rev.B 72(2005)035214.
[20]T.Miyazaki,S.Yamasaki,Physica B 376-377(2006) 304.
[21]H.Kato,S.Yamasaki,H.Okushi,Diam.Relat.Mater.16(2007) 796.
[22]J.Chevallier,B.Theys,A.Lusson,C.Grattepain,A.Deneuville,E.Gheeraert,Phys.Rev.B 58(1998) 7966.
[23]E.B.Lombardi,A.Mainwood,K.Osuch,Diam.Relat.Mater.12(2003) 490.
[24]J.P.Goss,R.Jones,M.I.Heggie,C.P.Ewels,P.R.Briddon,S.(O｜¨)berg,Phys.Star.Sol.(a) 186(2001) 263.
[25]T.Miyazaki,H.Okushib,Diam.Relat.Mater.11(2002) 323.
[26]A.M.Edmonds,M.E.Newton,P.M.Martineau,D.J.Twitchen,S.D.Williams,Phys.Rev.B 77(2008) 245205.
[27]C.Glover,M.E.Newton,P.Martineau,D.J.Twitchen,J.M.Baker,Phys.Rev.Lett.90(2003) 185507.
[28].M.J.Shaw,P.R.Briddon,J.P.Goss,M.J.Rayson,A.Kerddge,A.H.Harker,A.M.Stoneham,Phys.Rev.Lett.95(2005) 105502.
[29]A.Kerridge,A.H.Harker,A.M.Stoneham,J.Phys.:Condens.Matter.16(2004)8743.
[30]J.P.Goss,P.R.Briddon,R.Jones,S Sque,J.Phys.:Condens.Matter.15(2003)$2903.
[31]M.D.Segall,P.J.D.Lindan,M.J.Probert,C.J.Pickard,P.J.Hasnip,S.J.Clark,M.C.Payne,J.Phys.:Condens.Matter.14(2002) 2717.
[32]D.Vanderbit,Phys.Rev.B 23(1990) 5408.
[33]J.P.Perdew,K.Burke,M.Ernzerhof,Phys.Rev.Lett.77(1996) 3865.
[34]R.Long,Y.Dai,M.Guo,L.Yu,B.B.Huang,R.Q.Zhang,W.J.Zhang,Diam.Relat.Mater.17(2008) 234.
[35]J.H.Wu,F.Hagelberg,Phys.Rev.B 76(2007) 155409.
[36]H.J.Monkhorst,J.D.Pack,Phys.Rev.B 13(1976) 5188.
[37]D.A.Liberman,Phys.Rev.B 62(2000) 6851.
[38]J.P.Goss,P.R.Briddon,Phys.Rev.B 77(2008) 035211.
[39]E.K.Liu,B.S.Zhu,J.S.Luo,Semiconductor Physics By National Defence Industry Press(2006) 126.
[40]S.A.Kajihare,A.Antonelli,J.Bernhoic,R.Car,Phys.Rev.Lett.66(1991) 2010.
[41]L.G.Wang,Alex Zunger,Phys.Rev.B 66(2002) 161202(R).
[42]T.Miyazaki,H.Okushi,Diam.Relat.Mater.10(2001) 449.
[43]R.Q.Hood,P.R.C.Kent,R.J.Needs,P.R.Briddon,Phys.Rev.Lett.91(2003)076403.
[44]A.Zywietz,J.Furthmtiller,F.Bechstedt,Phys.Star.Sol.(b) 210(1998) 13.
[45]M.Rummukainen,I.Makkonen,V.Ranki,M.J.Puska,K.Saarinen,H.-J.L.Gossmann,Phys.Rev.Lett.94(2005) 165501.
[46]E.Gheeraert,S.Koizumi,T.Teraji,H.Kanda,SolidState Commun.113(2000)577.
[1]H.Kato,S.Yamasaki,H.Okushi,Appl.Phys.Lett.86(2005) 222111.
[2]J.F.Prins,Phys.Rev.B 61(2000) 7191.
[3]Y.Dai,D.D.Dai,C.X.Yan,B.B.Huang,S.H.Han,Phys.Rev.B 71(2005)075421.
[4]S.A.Kajihara,A.Antonelli,J.Bernholc,R.Car,Phys.Rev.Lett.66(1991) 2010.
[5]J.E.Lowther,Phys.Rev.B 67(2003) 115206.
[6]X.J.Hu,R.B.Li,H.S.Shen,Y.B.Dai,X.C.He,Carbon 42(2004) 1501.
[7]R.B.Li,X.J.Hu,H.S.Shen,X.C.He,Mater.Lett.58(2004) 1835.
[8]S.J.Sque,R.Jones,J.P.Goss,P.R.Briddon,Phys.Rev.Lett.92(2004) 017402.
[9]M.E.Zvanut,W.E.Carlos,J.A.Freitas,Jr.,K.D.Jamison,R.P.Hellmer,Appl.Phys.Lett.65(1994) 2287.
[10]S.Prawer,D.N.Jamieson,R.J.Walker,K.K.Lee,F.Watt,R.Kalish,Diam.Film Technol.6(1996) 351.
[11]A.B.Anderson,S.P.Mehandru,Phys.Rev.B 48(1993) 4423.
[12]A.A.Melnikov,A.V.Denisenko,A.M.Zaitsev,A.Shulenkov,V.S.Varichenko,A.R.Filipp,V.A.Dravin,H.Kanda,W.R.Fahrner,J.Appl.Phys.84(1998) 6127.
[13]S.Koizumi,T.Teraji,H.Kanda,Diam.Relat.Mater.9(2000) 935.
[14]M.Suzuki,H.Yoshida,N.Sakuma,T.Ono,T.Sakai,S.Koizumi,Appl.Phys.Lett.84(2004) 2349.
[15]H.Kato,W.Futako,S.Yamasaki,H.Okushi,Diam.Relat.Mater.14(2005) 340.
[16]S.Koizumi,M.Suzuki,Phys.Stat.Sol.(a) 203(2006) 3358.
[17]B.B.Li,M.C.Tosin,A.C.Peterlevitz,V.Baranauskasa,Appl.Phys.Lett.73(1998) 812.
[18]I.Sakaguchi,M.N.-Gamo,Y.Kikuchi,E.Yasu,H.Haneda,T.Suzuki,T.Ando,Phys.Rev.B 60(1999) R2139.
[19]R.Kalish,A.Reznik,C.Uzan-Saguy,C.Cytermann,Appl.Phys.Lett.76(2000)757.
[20]D.Saada,J.Adler,R.Kalish,Appl.Phys.Lett.77(2000) 878.
[21]E.B.Lombardi,A.Mainwood,K.Osuch,Phys.Rev.B 76(2007) 155203.
[22]J.P.Goss,P.R.Briddon,Phys.Rev.B 75(2007) 075202.
[23]T.Miyazaki,H.Okushi,T.Uda,Phys.Rev.Lett.88(2002) 066402.
[24]J.P.Goss,J.Phys.:Condens.Matter.15(2003) R551.
[25]T.Miyazaki,H.Okushi,Diam.Relat.Mater.11(2002) 323.
[26]Y.Dai,C.X.Yah,A.Y.Li,Y.Zhang,S.H.Han,Carbon 43(2005) 1009.
[27]Z.Teukam,J.Chevallier,J.Chevallier,C.Saguy,R.Kalish,D.Ballutaud,M.Barbe,F.Jomard,A.T.Carli,C.Cytermann,J.E.Butler,M.Bernard,C.Baron,A.Deneuville,Nat.Mater.2(2003) 482.
[28]R.Kalish,C.Saguy,C.Cytermann,J.Chevallier,Z.Teukam,F.Jomard,T.Kociniewski,D.Ballutaud,J.E.Butler,C.Baron,A.Deneuville,J.Appl.Phys.96(2004) 7060.
[29]C.Saguy,R.Kalish,C.Cytermann,Z.Teukam,J.Chevallier,F.Jomard,A.Tromson-Carli,J.E.Butler,C.Baron,A.Deneuville,Diam.Relat.Mater.13(2004)700.
[30]C.Saguy,R.Kalish,J.Chevallier,F.Jomard,C.Cytermann,B.Philosoph,T.Kociniewski,D.Ballutaud,C.Baron,A.Deneuville,Diam.Relat.Mater.16(2007)1459.
[31]Y.Dai,D.D.Dai,D.H.Liu,S.H.Hart,B.B.Huang,Appl.Phys.Lett.84(2004)1895.
[32]Y.F.Yan,J.B.Li,S.H.Wei,M.M.AI-Jassim,Phys.Rev.Lett.98(2007) 135506.
[33]Y.Cai,T.H.Zhang,A.B.Anderson,J.C.Angus,L.N.Kostadinov,T.V.Albu,Diam.Relat.Mater.15(2006) 1868.
[34]E.B.Lombardi,A.Mainwood,K.Osuch,Phys.Rev.B 70(2004) 205201.
[35]J.Chevallier,B.Theys,A.Lusson,C.Grattepain,A.Deneuville,E.Gheeraert,Phys.Rev.B 58(1998) 7966.
[36]E.B.Lombardi,A.Mainwood,K.Osuch,Diam.Relat.Mater.12(2003) 490.
[37]S.Pal,A.Ingale,V.K.Dixit,T.K.Sharma,S.Porwal,P.Tiwari,A.K.Nath,J.Appl.Phys.101(2007) 044311.
[38]C.D.Latham,R.M.Nieminen,C.J.Fall,R.Jones,S.(O|¨)berg,P.R.Briddon,Phys.Rev.B 67(2003) 205206.
[39]Q.X.Zhao,B.O.Fimland,U.S(o|¨)dervall,M.Willander,E.Selvig,Appl.Phys.Lett.71(1997) 2139.
[40]M.D.Segall,P.J.D.Lindan,M.J.Probert,C.J.Pickard,P.J.Hasnip,S.J.Clark,M.C.Payne,J.Phys.:Condens.Matter.14(2002) 2717.
[41]J.P.Perdew,K.Burke,M.Emzerhof,Phys.Rev.Lett.77(1996) 3865.
[42]H.J.Monkhorst,J.D.Pack,Phys.Rev.B 13(1976) 5188.
[43]R.Job,M.Wemer,A.Denisenko,A.Zaitsev,W.R.Fahrner,Diam.Relat.Mater.5(1996) 757.
[44]S.Prawer,C.Uzan-Saguy,G.Braunstein,R.Kalish,Appl.Phys.Lett.63(1993)2502.
[1]J.Chevallier,B.Theys,A.Lusson,C.Grattepain,A.Deneuville,E.Gheeraert,Phys.Rev.B 58(1998) 7966.
[2]E.B.Lombardi,A.Mainwood,K.Osuch,Diam.Relat.Mater.12(2003) 490.
[3]S.J.Sque,R.Jones,J.P.Goss,P.R.Briddon,Phys.Rev.Lett.92(2004) 017402.
[4]Z.Teukam,J.Chevallier,C.Saguy,R.Kalish,D.Ballutaud,M.Barbe,F.Jomard,A.Tromson-carli,C.Cytermann,J.Butler,M.Bernard,C.Barron,A.Deneuville,Nature Mater.2(2003) 482.
[5]N.Mizuochi,M.Ogura,H.Watanabe,J.Isoya,H.Okushi,S.Yamasaki,Diam.Relat.Mater.13(2004)2096.
[6]M.Ogura,N.Mizuochi,S.Yamasaki,H.Okushi,Diam.Relat.Mater.14(2005)2023.
[7]R.Kalish,S.Dhar,L.C.Feldman,Diam.Relat.Mater.14(2005) 1600.
[8]R.Kalish,C.Saguy,C.Cytermann,J.Chevallier,Z.Teukam,F.Jomard,T.Kociniewski,D.Ballutaud,J.E.Butler,C.Baron,A.Deneuville,J.Appl.Phys.96(2004) 7060.
[9]C.Saguy,R.Kalish,C.Cytermann,Z.Teukam,J.Chevallier,F.Jomard,A.Trornson-Carli,J.E.Butler,C.Baron,A.Deneuville,Diam.Relat.Mater.13(2004)700.
[10]J.Chevallier,Z.Teukam,C.Saguy,R.Kalish,C.Cytermann,F.Jomard,M.Barbe,T.Kociniewski,J.E.Butler,C.Baron,A.Deneuville,Phys.Stat.Sol(a) 201(2004)2444.
[11]J.P.Goss,P.R.Briddon,R.Jones,S.J.Sque,Diam.Relat.Mater.13(2004) 684.
[12]J.P.Goss,R.Jones,M.I.Heggie,C.P.Ewels,P.R.Briddon,S.Oberg,Phys.Rev.B 65(2002) 115207.
[13]Y.Dai,D.D.Dai,D.H.Liu,S.H.Han,B.B.Huang,Appl.Phys.Lett.84(2004)1895.
[14]J.P.Goss,P.R.Briddon,S.J.Sque,R.Jones,Phys.Rev.B 69(2004) 165215.
[15] Y. Cai, T. H. Zhang, A. B. Anderson, J. C. Angus, L. N. Kostadinov, T. V. Albu, Diam. Relat. Mater. 15 (2006) 1868.
[16] C. Saguy, R. Kalish, J. Chevallier, F. Jomard, C. Cytermann, B. Philosoph, T. Kociniewski, D. Ballutaud, C. Baron, A. Deneuville, Diam. Relat. Mater. 16 (2007) 1459.
[17] Y. F. Yan, J. B. Li, S. H. Wei, M. M. Al-Jassim, Phys. Rev. Lett. 98 (2007) 135506.
[18] C. X. Yan, Y. Dai, M. Guo, L. Yu, D. H. Liu, B. B. Huang, R. Q. Zhang, W. J. Zhang, I. Bello, Sci. Technol. Adv. Mater. 9 (2008) 025014.
[19] N. Tsubouchi, M. Ogura, Y. Horino, H. Okushi, Appl. Phys. Lett. 89 (2006) 012101.
[20] M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, M. C. Payne, J. Phys.: Condens. Matter. 14 (2002) 2717.
[21] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. ReV. Lett. 77 (1996) 3865.
[22] H. J. Monkhorst, J. D. Pack, Phys. ReV. B 13 (1976) 5188.
[23] S. B. Zhang, and J. E. Northrup, Phys. Rev. Lett. 67 (1991)2339. Bernard, A. Deneuville, E. Gheeraert, J. Chevallie, Diam. Relat. Mater. 10 (2001) 453.
[24] Y. Cai, T. H. Zhang, A. B. Anderson, J. C. Angus, L. N. Kostadinov, T. V. Albu, Diam. Relat. Mater. 15 (2006) 1868.
[1]A.A.Melnikov,A.V.Denisenko,A.M.Zaitsev,A.Shulenkov,V.S.Varichenko,A.R.Filipp,V.A.Dravin,H.Kanda,W.R.Fahrner.J.Appl.Phys.84(1998) 6127.
[2]J.F.Prins,Phys.Rev.B 61(2000) 7191.
[3]Y.Dai,D.D.Dai,C.X.Yan,B.B.Huang,S.H.Han,Phys.Rev.B 71(2005)075421.
[4]S.A.Kajihara,A.Antoneili,J.Bemholc,R.Car,Phys.Rev.Lett.66(1991) 2010.
[5]J.E.Lowther,Phys.Rev.B 67(2003) 115206.
[6]X.J.Hu,R.B.Li,H.S.Shen,Y.B.Dai,X.C.He,Carbon 42(2004) 1501.
[7]S.J.Sque,R.Jones,J.P.Goss,P.R.Briddon,Phys.Rev.Lett.92(2004) 017402.
[8]M.E.Zvanut,W.E.Carlos,J.A.Freitas,Jr.,K.D.Jamison,R.P.Hellmer,Appl.Phys.Lett.65(1994) 2287.
[9]A.B.Anderson,S.P.Mehandru,Phys.Rev.B 48(1993) 4423.
[10]H.Kato,S.Yamasaki,H.Okushi,Appl.Phys.Lett.86(2005) 222111.
[11]S.Koizumi,T.Teraji,H.Kanda,Diam.Relat.Mater 9(2000) 935.
[12]M.Suzuki,H.Yoshida,N.Sakuma,T.Ono,T.Sakai,S.Koizumi,Appl.Phys.Lett.84(2004) 2349.
[13]H.Kato,W.Futako,S.Yamasaki,H.Okushi,Diam.Relat.Mater.14(2005) 340.
[14]S.Koizumi,a) M.Kamo,Y.Sato,H.Ozaki,T.Inuzuka,Appl.Phys.Lett.71(1997)1065.
[15]T.Saito,M.Kameta,K.Kusakabe,S.Morooka,H.Maeda,Y.Hayashi,T.Asano,Jpn.J.Appl.Phys.37(1998) L543.
[16]S.Koizumi,Phys.Stat.Sol.(a) 172(1999) 71.
[17]L.G.Wang,A.Zunger,Phys.Rev.B 66(2002) 161202(R).
[18]R.Jones,J.E.Lowther,J.Goss,Appl.Phys.Lett.69(1996) 2489.
[19]J.P.Goss,P.R.Briddon,M.J.Rayson,S.J.Sque,R.Jones,Phys.Rev.B 72(2005)035214.
[20]T.Miyazaki,S.Yamasaki,Physica B 376-377(2006) 304.
[21]H.Kato,S.Yamasaki,H.Okushi,Diam.Relat.Mater 16(2007) 796.
[22] J. Chevallier, B. Theys, A. Lusson, C. Grattepain, A. Deneuville, E. Gheeraert, Phys. Rev. B 58 (1998) 7966.
[23] E. B. Lombardi, A. Mainwood, K. Osuch, Diam. Relat. Mater. 12 (2003) 490.
[24] J. P. Goss, R. Jones, M. I. Heggie, C. P. Ewels, P. R. Briddon, S. Oberg, Phys. Stat.Sol.(a) 186 (2001) 263.
[25] E. B. Lombardi, A. Mainwood, K. Osuch, Diam. Relat. Mater. 12 (2003) 490.
[26] T. Miyazaki, H. Okushib, Diam. Relat. Mater. 11 (2002) 323.
[27] A. M. Edmonds, M. E. Newton, P. M. Martineau, D. J. Twitchen, S. D. Williams, Phys. Rev. B 77 (2008) 245205.
[28] C. Glover, M. E. Newton, P. Martineau, D. J. Twitchen, J. M. Baker, Phys. Rev. Lett. 90(2003)185507.
[29]. M. J. Shaw, P. R. Briddon, J. P. Goss, M. J. Rayson, A. Kerridge, A. H. Harker, A. M. Stoneham, Phys. Rev. Lett. 95 (2005) 219901.
[30] A. Kerridge, A. H. Harker, A. M. Stoneham, J. Phys.: Condens. Matter. 16 (2004) 8743.
[31] J. P. Goss, P. R. Briddon, R. Jones, S Sque, J. Phys.: Condens. Matter. 15 (2003) S2903.
[32] M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, M. C. Payne, J. Phys.: Condens. Matter. 14 (2002) 2717.
[33] D. Vanderbit, Phys. Rev. B 23 (1990) 5408.
[34] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 11 (1996) 3865.
[35] R. Long, Y. Dai, M. Guo, L. Yu, B. B. Huang, R. Q. Zhang, W. J. Zhang, Diam. Relat. Mater. 17(2008)234.
[36] J. H. Wu, F. Hagelberg, Phys. Rev. B 76 (2007) 155409.
[37] H. J. Monkhorst, J. D. Pack, Phys. Rev. B 13 (1976) 5188.
[38] D. A. Liberman, Phys. Rev. B 62 (2000) 6851.
[39] J. P. Goss, P. R. Briddon , Phys. Rev. B 11 (2008) 035211.
[40] E. K. Liu, B. S. Zhu, J. S. Luo, Semiconductor Physics By National Defence Industry Press (2006) 126.
[41] S. A. Kajihare, A. Antonelli, J. Bernholc, R. Car, Phys. Rev. Lett. 66 (1991) 2010.
[42]L.G.Wang,Alex Zunger,Phys.Rev.B 66(2002) 161202(R).
[43]T.Miyazaki,H.Okushi,Diam.Relat.Mater.10(2001) 449.
[44]R.Q.Hood,P.R.C.Kent,R.J.Needs,P.R.Briddon,Phys.Rev.Lett.91(2003)076403.
[45]A.Zywietz,J.Furthmtiller,F.Bechstedt,Phys.Stat.Sol.(b) 210(1998) 13.
[46]M.Rummukainen,I.Makkonen,V.Ranki,M.J.Puska,K.Saarinen,H.-J.L.Gossmann,Phys.Rev.Lett.94(2005) 165501.
[47]E.Gheeraert,S.Koizumi,T.Teraji,H.Kanda,SolidState Commun.113(2000)577.
[1] H. Kato, S. Yamasaki, H. Okushi, Appl Phys. Lett. 86 (2005) 222111.
[2] J. F. Prins, Phys. Rev. B 61 (2000) 7191.
[3] Y. Dai, D. D. Dai, C. X. Yan, B. B. Huang, S. H. Han, Phys. Rev. B 71 (2005) 075421.
[4] S. A. Kajihara, A. Antonelli, J. Bernholc, R. Car, Phys. Rev. Lett. 66 (1991) 2010.
[5]J.E.Lowther,Phys.Rev.B 67(2003) 115206.
[6]X.J.Hu,R.B.Li,H.S.Shen,Y.B.Dai,X.C.He,Carbon 42(2004) 1501.
[7]R.B.Li,X.J.Hu,H.S.Shen,X.C.He,Mater.Lett.58(2004) 1835.
[8]S.J.Sque,R.Jones,J.P.Goss,P.R.Briddon,Phys.Rev.Lett.92(2004) 017402.
[9]M.E.Zvanut,W.E.Carlos,J.A.Freitas,Jr.,K.D.Jamison,R.P.Hellmer,Appl.Phys.Lett.65(1994) 2287.
[10]S.Prawer,D.N.Jamieson,R.J.Walker,K.K.Lee,F.Watt,R.Kalish,Diam.Film Technol.6(1996) 351.
[11]A.B.Anderson,S.P.Mehandru,Phys.Rev.B 48(1993) 4423.
[12]A.A.Melnikov,A.V.Denisenko,A.M.Zaitsev,A.Shulenkov,V.S.Varichenko,A.R.Filipp,V.A.Dravin,H.Kanda,W.R.Fahrner,J..Appl.Phys.84(1998) 6127.
[13]S.Koizumi,T.Teraji,H.Kanda,Diam.Relat.Mater.9(2000) 935.
[14]M.Suzuki,H.Yoshida,N.Sakuma,T.Ono,T.Sakai,S.Koizumi,Appl.Phys.Lett.84(2004) 2349.
[15]H.Kato,W.Futako,S.Yamasaki,H.Okushi,Diam.Relat.Mater.14(2005) 340.
[16]S.Koizumi,M.Suzuki,Phys.Stat.Sol.(a) 203(2006) 3358.
[17]B.B.Li,M.C.Tosin,A.C.Peterlevitz,V.Baranauskasa,Appl.Phys.Lett.73(1998) 812.
[18]I.Sakaguchi,M.N.-Gamo,Y.Kikuchi,E.Yasu,H.Haneda,T.Suzuki,T.Ando,Phys.Rev.B 60(1999) R2139.
[19]R.Kalish,A.Reznik,C.Uzan-Saguy,C.Cytermann,Appl.Phys.Lett.76(2000)757.
[20]D.Saada,J.Adler,R.Kalish,Appl.Phys.Lett.77(2000) 878.
[21]E.B.Lombardi,A.Mainwood,K.Osuch,Phys.Rev.B 76(2007) 155203.
[22]J.P.Goss,P.R.Briddon,Phys.Rev.B 75(2007) 075202.
[23]T.Miyazaki,H.Okushi,T.Uda,Phys.Rev.Lett.88(2002) 066402.
[24]J.P.Goss,J.Phys.:Condens.Matter 15(2003) R551.
[25]T.Miyazaki,H.Okushi,Diam.Relat.Mater.11(2002) 323.
[26]Y.Dai,C.X.Yan,A.Y.Li,Y.Zhang,S.H.Han,Carbon 43(2005) 1009.
[27]Z.Teukam,J.Chevallier,J.Chevallier,C.Saguy,R.Kalish,D.Ballutaud,M. Barbe, F. Jomard, A. T. Carli, C. Cytermann, J. E. Butler, M. Bernard, C. Baron, A. Deneuville, Nat. Mater. 2 (2003) 482.
[28] R. Kalish, C. Saguy, C. Cytermann, J. Chevallier, Z. Teukam, F. Jomard, T. Kociniewski, D. Ballutaud, J. E. Butler, C. Baron, A. Deneuville, J. Appl. Phys. 96 (2004) 7060.
[29] C. Saguy, R. Kalish, C. Cytermann, Z. Teukam, J. Chevallier, F. Jomard, A. Tromson-Carli, J. E. Butler, C. Baron, A. Deneuville, Diam. Relat. Mater. 13 (2004) 700.
[30] C. Saguy, R. Kalish, J. Chevallier, F. Jomard, C. Cytermann, B. Philosoph, T. Kociniewski, D. Ballutaud, C. Baron, A. Deneuville, Diam. Relat. Mater. 16 (2007) 1459.
[31] Y. Dai, D. D. Dai, D. H. Liu, S. H. Han, B. B. Huang, Appl. Phys. Lett. 84 (2004) 1895.
[32] Y. F. Yan, J. B. Li, S. H. Wei, M. M. Al-Jassim, Phys. Rev. Lett. 98 (2007) 135506.
[33] Y. Cai, T. H. Zhang, A. B. Anderson, J. C. Angus, L. N. Kostadinov, T. V. Albu, Diam. Relat. Mater. 15 (2006) 1868.
[34] E. B. Lombardi, A. Mainwood, K. Osuch, Phys. Rev. B 70 (2004) 205201.
[35] J. Chevallier, B. Theys, A. Lusson, C. Grattepain, A. Deneuville, E. Gheeraert, Phys. Rev. B 58 (1998) 7966.
[36] E. B. Lombardi, A. Mainwood, K. Osuch, Diam. Relat. Mater. 12 (2003) 490.
[37] S. Pal, A. Ingale, V. K. Dixit, T. K. Sharma, S. Porwal, P. Tiwari, A. K. Nath, J. Appl. Phys. 101 (2007) 044311.
[38] C. D. Latham, R. M. Nieminen, C. J. Fall, R. Jones, S. Oberg, P. R. Briddon, Phys. Rev. B 67 (2003) 205206.
[39] Q. X. Zhao, B. O. Fimland, U. Sodervall, M. Willander, E. Selvig, Appl. Phys. Lett. 71(1997)2139.
[40] M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, M. C. Payne, J. Phys.: Condens. Matter. 14 (2002) 2717.
[41] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 11 (1996) 3865.
[42] H. J. Monkhorst, J. D. Pack, Phys. Rev. B 13 (1976) 5188.
[43]R.Job,M.Wemer,A.Denisenko,A.Zaitsev,W.R.Fahmer,Diam.Relat.Mater.5(1996) 757.
[44]S.Prawer,C.Uzan-Saguy,G.Braunstein,R.Kalish,Appl.Phys.Lett.63(1993)2502.