Valence-band mixing in first-principles envelope-function theory
| dc.creator | Foreman, Bradley A. | |
| dc.date | 2007-01-17 | |
| dc.date | 2007-03-27 | |
| dc.date.accessioned | 2026-07-07T08:19:45Z | |
| dc.date.available | 2026-07-07T08:19:45Z | |
| dc.description | 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. | |
| dc.description | 17 pages, 8 figures; v3: split into two papers (see cond-mat/0703697) | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0701396 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0701396 | |
| dc.identifier | Phys. Rev. B 76, 045327 (2007) | |
| dc.identifier | doi:10.1103/PhysRevB.76.045327 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/134873 | |
| dc.subject | Materials Science | |
| dc.title | Valence-band mixing in first-principles envelope-function theory | |
| dc.type | text |