CaX(X=S, Se, Te)带隙的GW近似修正（英文）
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摘要
采用基于第一性原理下的局域密度近似(LDA)方法对岩石矿物结构Ca硫族化合物CaX(X=S, Se, Te)的晶格常数和电子结构进行了研究.研究结果表明,使用LDA方法得到的晶格常数与实验值符合得很好,但带隙值却远低于实验值.为了获得可靠的带隙值,使用了GW(G格林函数, W库伦屏蔽相互作用)近似方法对Ca硫族化合物的带隙进行修正.利用GW近似方法计算CaS和CaSe的带隙值比利用LDA计算的带隙值高,并且与实验值相吻合.同时也预测了CaTe的带隙值,尽管没有实验值作为参考,但GW近似计算的结果应该是合适的值.
The structures and electronic properties of calcium chalcogenides CaX(X=S, Se, Te) in NaCl structure have been investigated by using the first-principle pseudopotential method based on density function theory within a LDA(local density approximation). The calculated lattice parameters are in excellent agreement with the experimental results, whereas the minimum gaps are much lower than the experimental ones. To get the reliable band gap values, we employ the GW(G is Green's function and W is the screened Coulomb interaction) approximation method to correct the band gap values. The band gap values of CaS and CaSe using GW approximation have been improved compared to the obtained results from the LDA, which are in agreement with the experimental data. And we also predict the band gap value of the CaTe. It is expected that GW approximation should be very appropriate, though there is no experimental result for CaTe.
The structures and electronic properties of calcium chalcogenides CaX(X=S, Se, Te) in NaCl structure have been investigated by using the first-principle pseudopotential method based on density function theory within a LDA(local density approximation). The calculated lattice parameters are in excellent agreement with the experimental results, whereas the minimum gaps are much lower than the experimental ones. To get the reliable band gap values, we employ the GW(G is Green's function and W is the screened Coulomb interaction) approximation method to correct the band gap values. The band gap values of CaS and CaSe using GW approximation have been improved compared to the obtained results from the LDA, which are in agreement with the experimental data. And we also predict the band gap value of the CaTe. It is expected that GW approximation should be very appropriate, though there is no experimental result for CaTe.
引文
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[28] Kheloufi N,Bouzid A.CdSxTe1-x ternary semiconductors band gaps calculation using ground state and GW approximations [J].J Alloys Compd,2016,671:144.
[29] Ryee S,Jang S W,Kino H,et al.Quasiparticle self-consistent GW calculation of Sr2RuO4 and SrRuO3 [J].Phys Rev B,2016,93:075125.
[30] Gonze X,Beuken J M,Caracas R,et al.First-principles computation of material properties:the ABINIT software project [J].Comput Mater Sci,2002,25:478.
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[34] Fuchs M,Scheffler M.Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory [J].Comput Phys Commun,1999,119:67.
[35] Goedecker S,Teter M,Hutter J.Separable dual-space Gaussian pseudopotentials [J].Phys Rev B,1996,54:1703.
[36] Ceperley D M,Alder B J.Ground state of the electron gas by a stochastic method [J].Phys Rev Lett,1980,45:566.
[37] Perdew J P,Wang Y.Accurate and simple analytic representation of the electron-gas correlation energy [J].Phys Rev B,1992,45:13244.
[38] Hybertsen M S,Louie S G.Electron correlation in semiconductors and insulators:band gaps and quasiparticle energies [J].Phys Rev B,1986,34:5390.
[39] Khenata R,Baltache H,Rérat M,et al.First-principle study of structural,electronic and elastic properties of SrS,SrSe and SrTe under pressure [J].Physica B,2003,339:208.
[40] Shi H Q,Asahi R,Stampfl C.Properties of the gold oxides Au2O3 and Au2O:first-principles investigation [J].Phys Rev B,2007,75:205125.
[41] Thulin L,Guerra J.Calculations of strain-modified anatase TiO2 band structures [J].Phys Rev B,2008,77:195112.引用本文格式:中文:朱晓玲,张金平,杨维,等.CaX (X=S,Se,Te)带隙的GW近似修正 [J].四川大学学报:自然科学版,2019,56:487.英文:Zhu X L,Zhang J P,Yang W,et al.Band gaps of CaX (X=S,Se,Te) in GW approximation correction [J].J Sichuan Univ:Nat Sci Ed,2019,56:487.
[2] Ekbundit S,Chizmeshya A,LaViolette R,et al.Theoretical and experimental investigation of the equations of state and phase stabilities of MgS and CaS [J].J Phys:Condens Matter,1996,8:8251.
[3] Shaukat A,Saeed Y,Ikram N,et al.First principles calculations of structural,electronic and optical properties of various phases of CaS [J].Eur Phys J B,2008,62:439.
[4] Chen Z J,Xiao H Y,Zu X T.Structural and electronic properties of CaS crystal:a density functional theory investigation [J].J Phys B,2007,391:193.
[5] Kaneko Y,Koda T.New developments in IIa–VIb (alkaline-earth chalcogenide) binary semiconductors [J].J Cryst Growth,1988,86:72.
[6] Kaneko Y,Morimoto K,Koda T.Optical properties of alkaline-earth chalcogenides.II.Vacuum ultraviolet reflection spectra in the synchrotron radiation region of 4-40 eV [J].J Phys Soc Jpn,1983,52:4385.
[7] Wang H Y,Li X S,Li D,et al.Theoretical study on structure and electronic structure of GaN doped with Mg [J].J Sichuan Univ:Nat Sci Ed(四川大学学报:自然科学版),2017,54:997.
[8] Charifi Z,Baaziz H,Hassan F E H,et al.High pressure study of structural and electronic properties of calcium chalcogenides [J].J Phys:Condens Matter,2005,17:4083.
[9] Hakamata S,Ehara M,Kominami H,et al.Preparation of CaS:Cu,F thin-film electroluminescent devices with an emission including purple region [J].Appl Surf Sci,2005,244:469.
[10] Pandey R,Sivaraman S.Spectroscopic properties of defects in alkaline-earth sulfides [J].J Phys Chem Solids,1991,52:211.
[11] Versluys J,Poelman D,Wauters D,et al.Photoluminescent and structural properties of CaS:Pb electron beam deposited thin films [J].J Phys:Condens Matter,2001,13:5709.
[12] Kravtsova A N,Stekhin I E,Soldatov A V.Electronic structure of MS (M=Ca,Mg,Fe,Mn):X-ray absorption analysis [J].Phys Rev B,2004,69:134109.
[13] Shameen Banu I B,Kalpana G,Palanivel B,et al.Ab initio electronic band structure calculations for calcium monochalcogenides [J].Int J Mod Phys B,1998,12:1709.
[14] Jin M S,Kim N O,Kim H G,et al.Optical properties of undoped and Co2+-doped CaS,CaSe,BaS,and BaSe single crystals [J].J Korean Phys Soc,2001,39:692.
[15] Pandey R,Jaffe J E,Barry Kunz A.Ab initio band-structure calculations for alkaline-earth oxides and sulfides [J].Phys Rev B,1991,43:9228.
[16] He X.First-principles investigation on the electronic structure of FeVO4 [J].J At Mol Phys(原子与分子物理学报),2017,34:936.
[17] Cheng B S,Liu J L,Song J Q,et al.First principles study of crystal structural,elastic and electronic properties of ZrRh [J].J At Mol Phys(原子与分子物理学报),2018,35:302.
[18] He X,Fu M,Yu B R.Elastic and thermodynamic properties of LaB6 under pressure:a first-principles study [J].J Sichuan Uni:Nat Sci Ed(四川大学学报:自然科学版),2017,54:1239.
[19] Yadav P S,Yadav R K,Agrawal S,et al.Ab initio study of electronic and optical properties of Be-chalcogenides in GW approximation [J].Physica E,2007,36:79.
[20] Shameen Banu I B,Rajagopalan M,Palanivel B,et al.Structural and electronic properties of SrS,SrSe,and SrTe under pressure [J].J Low Temp Phys,1998,112:211.
[21] Cappellini G,Finocchi F,Bouette-Russo S,et al.Ground-state properties and excitation energies of cubic SrO and MgO [J].Comput Mater Sci,2001,20:401.
[22] Vidal J,Trani F,Bruneval F,et al.Effects of electronic and lattice polarization on the band structure of delafossite transparent conductive oxides [J].Phys Rev Lett,2010,104:136401.
[23] Jiang H,Gomez-Abal R I,Rinke P,et al.Localized and itinerant states in lanthanide oxides united by GW@LDA+U [J].Phys Rev Lett,2009,102:126403.
[24] Hedin L.New method for calculating the one-particle Green's function with application to the electron-gas problem [J].Phys Rev,1965,139:A796.
[25] Lu T Y,Chen D Y,Huang M C.Quasiparticle band structure of BaS [J].Chin Phys Lett,2006,23:943.
[26] Lu T Y,Chen D Y,Huang M C.Quasiparticle band structure of BaO and BaS [J].J Appl Phys,2006,100:086103.
[27] Shishkin M,Kresse G.Self-consistent calculations for semiconductors and insulators [J].Phys Rev B,2007,75:235102.
[28] Kheloufi N,Bouzid A.CdSxTe1-x ternary semiconductors band gaps calculation using ground state and GW approximations [J].J Alloys Compd,2016,671:144.
[29] Ryee S,Jang S W,Kino H,et al.Quasiparticle self-consistent GW calculation of Sr2RuO4 and SrRuO3 [J].Phys Rev B,2016,93:075125.
[30] Gonze X,Beuken J M,Caracas R,et al.First-principles computation of material properties:the ABINIT software project [J].Comput Mater Sci,2002,25:478.
[31] Goedecker S.Fast radix 2,3,4,and 5 kernels for fast fourier transformations on computers with overlapping multiply-add Instructions [J].SIAM J Sci Comput,1997,18:1605.
[32] Troullier N,Martins J L.Efficient pseudopotentials for plane-wave calculations [J].Phys Rev B,1991,43:1993.
[33] Kleinman L,Bylander D M.Efficacious form for model pseudopotentials [J].Phys Rev Lett,48,1982:1425.
[34] Fuchs M,Scheffler M.Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory [J].Comput Phys Commun,1999,119:67.
[35] Goedecker S,Teter M,Hutter J.Separable dual-space Gaussian pseudopotentials [J].Phys Rev B,1996,54:1703.
[36] Ceperley D M,Alder B J.Ground state of the electron gas by a stochastic method [J].Phys Rev Lett,1980,45:566.
[37] Perdew J P,Wang Y.Accurate and simple analytic representation of the electron-gas correlation energy [J].Phys Rev B,1992,45:13244.
[38] Hybertsen M S,Louie S G.Electron correlation in semiconductors and insulators:band gaps and quasiparticle energies [J].Phys Rev B,1986,34:5390.
[39] Khenata R,Baltache H,Rérat M,et al.First-principle study of structural,electronic and elastic properties of SrS,SrSe and SrTe under pressure [J].Physica B,2003,339:208.
[40] Shi H Q,Asahi R,Stampfl C.Properties of the gold oxides Au2O3 and Au2O:first-principles investigation [J].Phys Rev B,2007,75:205125.
[41] Thulin L,Guerra J.Calculations of strain-modified anatase TiO2 band structures [J].Phys Rev B,2008,77:195112.引用本文格式:中文:朱晓玲,张金平,杨维,等.CaX (X=S,Se,Te)带隙的GW近似修正 [J].四川大学学报:自然科学版,2019,56:487.英文:Zhu X L,Zhang J P,Yang W,et al.Band gaps of CaX (X=S,Se,Te) in GW approximation correction [J].J Sichuan Univ:Nat Sci Ed,2019,56:487.