Quasiparticle energies for cubic BN, BP, and BAs

Journal Article · Mon Apr 15 04:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.43.9126· OSTI ID:5637259

Surh, M P; Louie, S G; Cohen, M L ^[1]

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

Electronic excitation energies at the high-symmetry points {Gamma}, {ital X}, and {ital L} are obtained for zinc-blende-structure BN, BP, and BAs in the {ital GW} approximation using a model dielectric function. A model for the static screening matrix makes use of the {ital ab} {ital initio} ground-state charge density and either experimental values or empirical estimates for {epsilon}{sub {infinity}}, the electronic contribution to the macroscopic dielectric constant. Wave functions from an {ital ab} {ital initio} local-density-approximation calculation with norm-conserving pseudopotentials are employed along with the self-consistent quasiparticle spectrum to obtain the energy-dependent one-particle Green function {ital G}. The minimum band gaps are found to be 6.3, 1.9, and 1.6 eV for BN, BP, and BAs, respectively, in close agreement with existing measurements of 6.1 and 2.0 eV for BN and BP, respectively. The BN direct band gap is predicted to be 11.4 eV versus the experimental value of 14.5 eV, and the BP direct band gap is predicted to be 4.4 eV versus 5.0 eV from experiment.

• OSTI ID: 5637259
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Journal Issue: 11 Vol. 43:11; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

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36 MATERIALS SCIENCE
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& Refractories-- Physical Properties
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ARSENIC COMPOUNDS
ARSENIDES
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BORON COMPOUNDS
BORON NITRIDES
BORON PHOSPHIDES
CHARGE DENSITY
CRYSTAL LATTICES
CRYSTAL STRUCTURE
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ENERGY LEVELS
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GREEN FUNCTION
NITRIDES
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PHOSPHIDES
PHOSPHORUS COMPOUNDS
PHYSICAL PROPERTIES
PNICTIDES
QUASI PARTICLES
WAVE FUNCTIONS