Heusler合金Co2MnX(X=Al,Si,Sb)的电子性质
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- 英文论文题名：Electronic properties of Heusler alloys Co_2MnX(X=Al,Si,Sb)
- 论文作者：胡萌 ; 李春梅 ; 惠梁梁 ; 谢中静 ; 陈宽宽 ; 陈志谦
- 英文论文作者：HU Meng ; LI ChunMei ; Liangliang Hui ; Zhongjing Xie ; Kuankuan Chen ; CHEN ZhiQian ; Faculty of Materials and Energy ; Southwest University
- 年：2016
- 作者机构：西南大学材料与能源学部;
- 论文关键词：Co基半金属铁磁体 ; 电子结构 ; 布居分析 ; 第一性原理
- 英文论文关键词：Co-based half-metallic ferromagnets ; Electronic structure ; Population analysis ; First-principles
- 会议召开时间：2016-07-19
- 会议录名称：第十五届全国金相与显微分析学术年会论文集
- 语种：中文
- 分类号：TG132.27
- 学会代码：EGTA
- 会议名称：第十五届全国金相与显微分析学术年会
- 会议地点：中国青海西宁
- 主办单位：中国体视学学会金相与显微分析分会
- 学会名称：中国体视学学会
- 页数：8
- 文件大小：1649k
- 原文格式：O
- 会议级别：全国
摘要
基于第一性原理密度泛函理论,本文分析了Co_2MnX(X=Al,Si,Sb)三种Heusler合金的结构和电子性质,以及热学性质中的最小热导率。将优化后的晶格参数以及总磁矩和现有的实验数据相比,结果误差较小。计算后的弹性常数满足稳定性判据,形成焓、结合能的计算结果都为负数,且Co_2MnSi最为稳定并最易于合成。能带结构的分析表明Co_2MnSi和Co_2MnSb自旋向下的能带结构出现明显的带隙,是典型的半金属铁磁体,但Co_2MnAl的能带结构却不能显示真实的半金属性。而态密度主要是Co原子和Mn原子的3d轨道贡献。另外Co_2MnX(X=Al,Si,Sb)的热导率分析显示出Co_2MnSb的热导率最小。
Based on the first-principles density functional theory,the structures,electronic properties,and thermal conductivities of Co_2MnX(X=A1,Si,Sb) are studied.Compared with the existing experimental data,the errors of the optimized lattice parameters and total magnetic moments are negligibly small.The calculated elastic constants agree well with stability criteria.And the results of formation enthalpy and cohesive energy of Co_2MnX(X=A1,Si,Sb) are negative.Co_2MnSi is the most stable and easiest to synthesis one.It is found that the minority spin states band structure of Co_2MnSi and Co_2MnSb display significant band gaps.This reslut shows Co_2MnSi and Co_2MnSb are typical half-metallic ferromagnets.However,Co_2MnAl is unable to show a real half-metal property.The densities of states are mainly related to 3d orbital of Co and Mn atoms.In addition,the thermal conductivity of Co_2MnSb is minimum.
Based on the first-principles density functional theory,the structures,electronic properties,and thermal conductivities of Co_2MnX(X=A1,Si,Sb) are studied.Compared with the existing experimental data,the errors of the optimized lattice parameters and total magnetic moments are negligibly small.The calculated elastic constants agree well with stability criteria.And the results of formation enthalpy and cohesive energy of Co_2MnX(X=A1,Si,Sb) are negative.Co_2MnSi is the most stable and easiest to synthesis one.It is found that the minority spin states band structure of Co_2MnSi and Co_2MnSb display significant band gaps.This reslut shows Co_2MnSi and Co_2MnSb are typical half-metallic ferromagnets.However,Co_2MnAl is unable to show a real half-metal property.The densities of states are mainly related to 3d orbital of Co and Mn atoms.In addition,the thermal conductivity of Co_2MnSb is minimum.
引文
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29.Zhou Z,Zhou X,Zhang K.Phase stability,electronic structure and mechanical properties of IrB_x(x=0.9,1.1):First-principles calculations,Computational Materials Science,2016,113:98-103.
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32.姜恩海,朱兴风,陈凌孚.Heusler合金Co_2MnAl(100)表面电子结构、磁性和自旋极化的第一性原理研究.物理学报,2015,64(14):284-289.
33.Bouhemadou A,Boudrifa O,GuechiStructural N,et al.Structural,elastic,electronic,chemical bonding and optical properties of Cu-based oxides ACuO(A=Li,Na,K and Rb):An ab initio study.Computational Materials Science,2014,81:561-574.
34.Clarke D R.Materials selection guidelines for low thermal conductivity thermal barrier coatings.Surface and Coatings Technology,2003,163:67-74.
35.Cahill D Q Watson S K,Pohl R O.Lower limit to the thermal conductivity of disordered crystals.Physical Review B,1992,46:6131-6140.
2.De Groot R A,Mueller F M,Van Engen P G,et al.New class of materials:half-metallic ferromagnets.Physical Review Letters,1983,50(25):2024.
3.Schwarz K.CrO_2 predicted as a half-metallic ferromagnet.Journal of Physics F:Metal Physics,1986,16(9):L211.
4.Picozzi S,Continenza A,Freeman A J.Co_2Mn X(X=Si,Ge,Sn)Heusler compounds:An ab initio study of their structural,electronic,and magnetic properties at zero and elevated pressure.Physical Review B,2002,66(9):094421.
5.Miura Y,Nagao K,Shirai M.Atomic disorder effects on half-metallicity of the full-Heusler alloys C_o2(Cr_(lx)Fe_x)Al:a first-principles study.Physical Review B,2004,69(14):144413.
6.Umetsu R Y,Kobayashi K,Kainuma R,et al.Magnetic properties and band structures of half-metal-type Co_2CrGa Heusler alloy.Applied Physics Letters,2004,85:2011.
7.Katsnelson M I,Irkhin V Y,Chioncel L,et al.Half-metallic ferromagnets:From band structure to many-body effects.Reviews of Modern Physics,2008,80(2):315.
8.Ishida S,Akazawa S,Kubo Y,et al.Band theory of Co_2MnSn,Co_2TiSn and Co_2TiAl.Journal of Physics F:Metal Physics,1982,12(6):1111.
9.Umetsu R Y,Kobayashi K,Fujita A,et al.Magnetic properties and stability of L2_1 and B2 phases in the Co_2MnAl Heusler alloy.Journal of Applied Physics,2008,103(7):07D718-07D718-3.
10.Singh L J,Barber Z H,Miyoshi Y,et al.Structural,magnetic,and transport properties of thin films of the Heusler alloy Co_2MnSi.Applied Physics Letters,2003,84(13):2367-2369.
11.Lashgari H,Abolhassani M R,Boochani A,et al.Ab initio study of electronic,magnetic,elastic and optical properties of full Heusler Co2MnSb[J].Indian Journal of Physics,2016:1-8.
12.Galanakis I,Dederichs P H,Papanicolaou N.Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys.Physical Review B,2002,66(17):553-562.
13.Ishida S,Masaki T,Fujii S,et al.Theoretical search for half-metalliic films of Co_2MnZ(Z=Si,Ge).Physica B Condensed Matter,1998,245(1):1-8.
14.Hohenberg P,Kohn W.Inhomogeneous ekectron gas.Physical Review,1964,136(3B):864-871.
15.Segall M D,Lindan P J D,Probert M J,et al.First-principles simulation:ideas,illustrations and the CASTEP code.Journal of Physics:Condensed Matter,2002,14(11):2717.
16.Perdew J P,Burke K,ErnzerhofM.Generalized gradient approximation made simple.Physical Review Letters,1996,77(18),3865.
17.Vanderbilt D.Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.Physical Review B,1990,41(11):7892-7895.
18.Monkhorst H J,Pack J D.Special points for Brillouin-zone integrations.Physical Review B,1976,13(12):5188-5192.
19.Broyden C G The convergence of a class of double-rank minimization algorithms 1.General considerations.IMA Journal of Applied Mathematics,1970,6(1):76-90.
20.Fletcher R.A new approach to variable metric algorithms.The Computer Journal,1970,13(3):317-322.
21.Goldfarb D.A family of variable-metric methods derived by variational means.Mathematics of Computation,1970,24(109):23-26.
22.Shanno D F.Conditioning of quasi-Newton methods for fimction minimization.Mathematics of Computation,1970,24(111):647-656.
23.Soltys J.X-ray diffraction research of the order-disorder transitions in the ternary heusler alloys B_2MnAl(B=Cu,Ni,Co,Pd,Pt).Physica Status Solidi(a),1981,66(2):485-491.
24.Umetsu R Y,Kobayashi K,Fujita A,et al.Magnetic properties and stability of L2_1 and B2 phases in the Co_2MnAl Heusler alloy.Journal of Applied Physics,2008,103(7):07D718-07D718-3.
25.26.G(o|¨)koglu G,G(u|¨)lseren O.Electronic structure of half-metallic ferromagnet Co_2MnSi at high-pressure.European Physical Journal B,2010,76(2):321-326.
27.Buschow K H J,Engen P G V,Jongebreur R.Magneto-optical properties of metallic ferromagnetic materials.Journal of Magnetism&Magnetic Materials,1983,38(1):1-22.
28.Lashgari H,Abolhassani M R,Boochani A,et al.Ab initio study of electronic,magnetic,elastic and optical properties of full Heusler Co_2MnSb.Indian Journal of Physics,2016:1-8.
29.Zhou Z,Zhou X,Zhang K.Phase stability,electronic structure and mechanical properties of IrB_x(x=0.9,1.1):First-principles calculations,Computational Materials Science,2016,113:98-103.
30.Song Y,Guo Z X,Yang R,et al.First principles study of site substitution of ternary elements in NiAl.Acta Materialia,2001,49:1647-1654.
31.Wu Z J,Zhao E J,Xiang H P,et al.Crystal structures and elastic properties of superhard IrN_2 and IrN3 from first principles.Physical Review B,2007,76(5):054115.
32.姜恩海,朱兴风,陈凌孚.Heusler合金Co_2MnAl(100)表面电子结构、磁性和自旋极化的第一性原理研究.物理学报,2015,64(14):284-289.
33.Bouhemadou A,Boudrifa O,GuechiStructural N,et al.Structural,elastic,electronic,chemical bonding and optical properties of Cu-based oxides ACuO(A=Li,Na,K and Rb):An ab initio study.Computational Materials Science,2014,81:561-574.
34.Clarke D R.Materials selection guidelines for low thermal conductivity thermal barrier coatings.Surface and Coatings Technology,2003,163:67-74.
35.Cahill D Q Watson S K,Pohl R O.Lower limit to the thermal conductivity of disordered crystals.Physical Review B,1992,46:6131-6140.