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Valence-band mixing in first-principles envelope-function theory | | Bradley A. Foreman
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17 Jan 2007 | | Subject: | Materials Science | | Abstract: | This paper presents a numerical implementation of a first-principles envelope-function theory derived recently by the author [B. A. Foreman, Phys. Rev. B 72, 165345 (2005)]. The examples studied deal with the valence subband structure of GaAs/AlAs, GaAs/Al(0.2)Ga(0.8)As, and In(0.53)Ga(0.47)As/InP (001) superlattices calculated using the local density approximation to density-functional theory and norm-conserving pseudopotentials without spin-orbit coupling. The heterostructure Hamiltonian is approximated using quadratic response theory, with the heterostructure treated as a perturbation of a bulk reference crystal. The valence subband structure is reproduced accurately over a wide energy range by a multiband envelope-function Hamiltonian with linear renormalization of the momentum and mass parameters. Good results are also obtained over a more limited energy range from a single-band model with quadratic renormalization. The effective kinetic-energy operator ordering derived here is more complicated than in many previous studies, consisting in general of a linear combination of all possible operator orderings. In some cases the valence-band Rashba coupling differs significantly from the bulk magnetic Luttinger parameter. The splitting of the quasidegenerate ground state of no-common-atom superlattices has non-negligible contributions from both short-range interface mixing and long-range dipole terms in the quadratic density response. | | Source: | arXiv, cond-mat/0701396 | | Services: | Forum | Review | PDF | Favorites | |
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