First-principles calculations of electronic, optical, and thermodynamic properties of SrSi2
First-principles calculations of electronic, optical, and thermodynamic properties of SrSi2
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DOI：
10.1063/1.3532031
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发表时间：
2011-02-01
影响因子：
3.2
通讯作者：
Tian, D. B.
中科院分区：
文献类型：
--
作者：
Chen, Z. J.;Tian, D. B.
利用第一性原理计算总能量，研究了SrSi2晶体的电子、光学和热力学性质。SrSi2的电子结构表明，价带顶部由Si 3p态决定，导带底部由Sr 3d态决定，能带结构呈间接窄隙半导体性质，能隙为0.0618 eV。最后，对第一份报告的光学性质和热力学性质进行了详细的讨论。(C) 2011年美国物理研究所。(doi: 10.1063/1.3532031)
The electronic, optical, and thermodynamics properties for SrSi2 crystals have been investigated by using the first-principles total energy calculations. The electronic structures of SrSi2 show that the top of the valence band is determined by Si 3p states, the bottom of the conduction band is determined by Sr 3d states, and the band structure presents an indirect narrow-gap semiconductor character with energy gap of 0.0618 eV. Finally, the optical and thermodynamic properties are obtained and discussed in detail for the first report. (C) 2011 American Institute of Physics. [doi:10.1063/1.3532031]