Structure and band gaps of Ga-(V) semiconductors: The challenge of Ga pseudopotentials

O. Anatole von Lilienfeld and Peter A. Schultz
Phys. Rev. B 77, 115202 – Published 10 March 2008

Abstract

Design of gallium pseudopotentials has been investigated for use in density functional calculations of zinc-blende-type cubic phases of GaAs, GaP, and GaN. A converged construction with respect to all-electron results is described. Computed lattice constants, bulk moduli, and band gaps vary significantly depending on pseudopotential construction or exchange-correlation functional. The Kohn-Sham band gap of the Ga-(V) semiconductors exhibits a distinctive and strong sensitivity to lattice constant, with near-linear dependence of gap on lattice constant for larger lattice constants and a ΓX crossover that changes the slope of the dependence. This crossover occurs at 98, 101, and 95% deviation from the equilibrium lattice constant for GaAs, GaP, and GaN, respectively.

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  • Received 20 September 2007

DOI:https://doi.org/10.1103/PhysRevB.77.115202

©2008 American Physical Society

Authors & Affiliations

O. Anatole von Lilienfeld and Peter A. Schultz*

  • Multiscale Dynamic Materials Modeling Department, Sandia National Laboratories, Albuquerque, New Mexico 87185-1322, USA

  • *paschul@sandia.gov

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Issue

Vol. 77, Iss. 11 — 15 March 2008

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