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.
First-principles Wannier functions of silicon and gallium arsenide
Dal Corso, Andrea;
1997-01-01
Abstract
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.File | Dimensione | Formato | |
---|---|---|---|
PhysRevB.55.R1909.1997.pdf
non disponibili
Licenza:
Non specificato
Dimensione
97.21 kB
Formato
Adobe PDF
|
97.21 kB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.