First-principles Wannier functions of silicon and gallium arsenide
نویسندگان
چکیده
منابع مشابه
First-Principles Wannier Functions of Silicon and Gallium Arsenide
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 frequ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1997
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.55.r1909