Valence-band mixing in first-principles envelope-function theory

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.

17 pages, 8 figures; v3: split into two papers (see cond-mat/0703697)

References in corpus (7)

• Rashba spin splitting in two-dimensional electron and hole systems
• Anomalous Rashba spin splitting in two-dimensional hole systems
• First-principles envelope-function theory for lattice-matched semiconductor heterostructures
• Choosing a basis that eliminates spurious solutions in k.p theory
• Least action principle for envelope functions in abrupt heterostructures
• Accurate quadratic-response approximation for the self-consistent pseudopotential of semiconductor nanostructures
• First-principles effective-mass Hamiltonian for semiconductor nanostructures in a magnetic field

Cited by in corpus (5)

• Spin-orbit splitting of valence subbands in semiconductor nanostructures
• Accurate quadratic-response approximation for the self-consistent pseudopotential of semiconductor nanostructures
• Spin-orbit interaction in three-dimensionally bounded semiconductor nanostructures
• Valence-band effective-potential evolution for coupled holes
• Envelope function method for electrons in slowly-varying inhomogeneously deformed crystals