Si_(8-x)Ge_x合金的电子、力学和光学性质第一性原理计算
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摘要
采用基于密度泛函理论的第一性原理计算方法,研究Si_(8-x)Ge_x合金的电子、力学和光学性质.计算结果表明:Si_(8-x)Ge_x合金的能带结构相似;弹性系数、体模量和剪切模量均随x的增大呈减小趋势;静态介电常数、折射率和反射系数均随x的增大呈准线性增加趋势;等离子体振荡频率随x的增大呈减小趋势.
The electronic,mechanical and optical properties of Si_(8-x)Ge_x alloys were investigated by using first-principles calculation method based on density functional theory.The calculation results show that the structures of energy bands of Si_(8-x)Ge_x alloy are similar,the elastic coefficient,bulk modulus and shear modulus decrease with the increase of x,the static dielectric constants,refractive index and reflection coefficient increase quasi-linearly with the increase of x,and the plasma oscillation frequency decreases with the increase of x.
The electronic,mechanical and optical properties of Si_(8-x)Ge_x alloys were investigated by using first-principles calculation method based on density functional theory.The calculation results show that the structures of energy bands of Si_(8-x)Ge_x alloy are similar,the elastic coefficient,bulk modulus and shear modulus decrease with the increase of x,the static dielectric constants,refractive index and reflection coefficient increase quasi-linearly with the increase of x,and the plasma oscillation frequency decreases with the increase of x.
引文
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[5]HAO Aimin,ZHANG Lixin,GAO Zhongming,et al.First-Principles Study of Structural Stability and Elastic Properties of the Ordered Si0.5Ge0.5 Alloy under High Pressure[J].Phys Status Solidi B,2011,248(5):1135-1138.
[6]Lü M Y,CHEN Z W,LIU R P,et al.Ab Initio Study of Pressure-Induced Phase Transition in the Ordered Si50Ge50 Alloy[J].Solid State Commun,2005,135(11/12):749-752.
[7]CLARK S J,SEGALL M D,PICKARD C J,et al.First Principle Methods Using CASTEP[J].Z Kristallogr,2005,220(5/6):567-570.
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[10]MONKHORST H J,PACK J D.On Special Points for Brillouin-Zone Integrations[J].Phys Rev B,1976,13(12):5188-5192.
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[12]HANIES J,LEGER J M,BOCQUILLON G.Synthesis and Design of Superhard Materials[J].Annu Rev Mater Res,2001,31:1-23.
[13]SAHA S,SINHA T P,MOOKERJEE A.Electronic Structure,Chemical Bonding,and Optical Properties of Paraelectric BaTiO3[J].Phys Rev B,2000,62(13):8828-8834.
[14]杨晓翠,赵衍辉,刘芳,等.镧系氮化物弹性性质和光学性质的第一性原理计算[J].吉林大学学报(理学版),2013,51(5):937-940.(YANG Xiaocui,ZHAO Yanhui,LIU Fang,et al.First-Principles Caculations of Elastic and Optical Properties of LnN[J].Journal of Jilin University(Science Edition),2013,51(5):937-940.)
[15]方荣川.固体光谱学[M].合肥:中国科学技术大学出版社,2003.(FANG Rongchuan.Solid State Spectroscopy[M].Hefei:China University of Science and Technology Press,2003.)