First-principles calculations of spin-orbit splittings in solids using nonlocal separable pseudopotentials

Journal Article · Mon Feb 15 04:00:00 EST 1993 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.47.4238· OSTI ID:6743126

Hemstreet, L A ^[1]; Fong, C Y ^[2]; Nelson, J S ^[3]

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1. Naval Research Laboratory, Washington, D.C. 20375-5347 (United States)
2. Department of Physics, University of California, Davis, California 95616-8677 (United States)
3. Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

We have extended the considerable computational advantages of separable, nonlocal pseudopotentials to the calculation of spin-orbit splittings in solids. We write the total ionic pseudopotential as a sum of scalar relativistic and spin-orbit contributions, where each term can be represented by a fully nonlocal potential of the separable Kleinman-Bylander (KB) form. The scalar term, which reduces to the standard KB expression for the pseudopotential in the limit where one can neglect spin-orbit interactions, is used in the local-density approximation to calculate zeroth-order electronic properties in the usual way, and spin-orbit splittings are calculated to first order using perturbation theory. We have tested our procedure by calculating the spin-orbit splittings at high symmetry points of the zinc-blende III-V semiconductors GaAs, InAs, AlSb, GaSb, and InSb. The calculated splittings in all cases are in excellent agreement with those obtained from other first-principles calculations and with experiment. Since our spin-orbit operator is fully nonlocal in both radial and angular coordinates, a considerable reduction in the labor required to calculate matrix elements has been achieved. This makes our approach ideally suited for use with [ital ab] [ital initio] molecular-dynamics techniques, which currently have become the methods of choice for exploring the electronic and structural properties of solids.

• DOE Contract Number: AC04-76DP00789
• OSTI ID: 6743126
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 47:8; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COUPLING
INTERMEDIATE COUPLING
L-S COUPLING
SOLIDS