First-principles Wannier functions of silicon and gallium arsenide

被引:17
作者
Fernandez, P
DalCorso, A
Baldereschi, A
Mauri, F
机构
[1] UNIV CALIF BERKELEY, DEPT PHYS, BERKELEY, CA 94720 USA
[2] LAWRENCE BERKELEY LAB, DIV SCI MAT, BERKELEY, CA 94720 USA
基金
美国国家科学基金会;
关键词
D O I
10.1103/PhysRevB.55.R1909
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density-functional theory. We minimize the total-energy functional with respect to orbitals which behave as Wannier functions under crystal translations and, at the minimum, are orthogonal. The Wannier functions are used to calculate the total energy, lattice constant, bulk modulus, and the frequency of the zone-center TO phonon of the two semiconductors with the accuracy required in ab initio calculations. Furthermore, the centers of the Wannier functions are used to compute the macroscopic polarization of Si and GaAs in zero electric field. The effective charges of GaAs, obtained by finite differentiation of the polarization, agree with the results of linear-response theory.
引用
收藏
页码:R1909 / R1913
页数:5
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