Spin-orbit splitting of GaAs and InSb bands near. Gamma

Journal Article · Fri Feb 15 04:00:00 EST 1991 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.43.4286· OSTI ID:5711547

Surh, M P; Li, M; Louie, S G ^[1]

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1. Department of Physics, University of California, and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (US)

An {ital ab} {ital initio} pseudopotential calculation is used to examine the spin-orbit splitting of states in the zinc-blende semiconductors GaAs and InSb within the local-density approximation (LDA). The relativistic pseudopotentials are generated with the occupied {ital d} orbitals of the atoms in the rigid core. No correction is made to the calculated band gaps even though they are too small as a result of the LDA, resulting in a semimetal for InSb. These two features differ from an earlier {ital ab} {ital initio} linear muffin-tin orbitals (LMTO) calculation in which mixing of the {ital d} core states was included and the gap was corrected empirically. We examine the spin-orbit splitting of the valence bands at point {Gamma}, and the linear-in-{vert bar}{bold k}{vert bar} splitting and mixing of the upper valence bands for the (100), (111), and (110) directions in a small region around point {Gamma}. This provides a detailed calculation of the splitting and mixing of the light- and heavy-hole valence bands in the region of near-degeneracy. We also examine the linear and cubic terms away from point {Gamma} in the (110) direction where the light and heavy holes are separated in energy and do not intermix appreciably. The spin-orbit splittings and linear-in-{vert bar}{bold k}{vert bar} valence-band splittings are in excellent agreement with the LMTO calculation and with experiment; however, an error in earlier analyses regarding the relative sign of two linear terms is found. The cubic terms are, for the most part, not accurate, which is expected from a local-density-functional calculation.

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5711547
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:5; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANTIMONIDES
ANTIMONY COMPOUNDS
ARSENIC COMPOUNDS
ARSENIDES
COUPLING
D STATES
ENERGY GAP
ENERGY LEVELS
GALLIUM ARSENIDES
GALLIUM COMPOUNDS
INDIUM ANTIMONIDES
INDIUM COMPOUNDS
INTERMEDIATE COUPLING
L-S COUPLING
PNICTIDES