1ST-PRINCIPLES STUDY OF AS, SB, AND BI ELECTRONIC-PROPERTIES
1ST-PRINCIPLES STUDY OF AS, SB, AND BI ELECTRONIC-PROPERTIES
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DOI：
10.1103/physrevb.41.11827
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发表时间：
1990-06-15
影响因子：
3.7
通讯作者：
VIGNERON, JP
中科院分区：
文献类型：
--
作者：
GONZE, X;MICHENAUD, JP;VIGNERON, JP
砷、锑和铋是三种以菱形A7结构结晶的V族元素，是众所周知的半金属元素。从As到Sb再到Bi，晶胞参数增加，自旋-轨道相互作用增强，导致了这些材料电子性质的定量差异。借助于标准的Hohenberg-Kohn-Sham密度泛函方法，采用Perdew和Zunger参数化的Ceperley-Alder交换关联能，我们仔细比较了每种半金属的以下性质：能带结构、电子电荷密度、态密度和费米面。强调了自旋-轨道耦合的作用，这在铋中是值得注意的。严格控制了计算的数值精度，以便为态密度、自由载流子数和费米面的理论结果和实验数据提供可靠的比较。费米表面的良好一致性有些出乎意料。
Arsenic, antimony, and bismuth, three group-V elements which crystallize in the rhomboedral A7 structure, are well-known semimetals. Going from As to Sb to Bi, the unit-cell parameters increase, as well as the strength of the spin-orbit interaction, leading to quantitative differences in the electronic properties of these materials. By means of the standard Hohenberg-Kohn-Sham density-functional approach using the Ceperley-Alder exchange-correlation energy as parametrized by Perdew and Zunger, we have carefully compared the following properties of each semimetal: band structure, electronic density of charge, density of states, and Fermi surface. The role of spin-orbit coupling, which is noticeable in Bi, has been emphasized. The numerical accuracy of the calculation has been strictly controlled, in order to provide reliable comparison between theoretical results and experimental data for the density of states, number of free carriers, and Fermi surface. The good agreement obtained for Fermi surfaces is somewhat unexpected.