Role of generalized-gradient approximation in structural and electronic properties of bulk and surface of β-GaN and GaAs

R. Miotto, G. P. Srivastava, and A. C. Ferraz
Phys. Rev. B 59, 3008 – Published 15 January 1999
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Abstract

Using the first-principles pseudopotential approach, we have performed calculations of the total energy, atomic structure, and chemical bonding for the bulk and surfaces of GaAs and cubic GaN to assess the role of the generalized gradient approximation (GGA) for the exchange-correlation energy. Our calculations show that the combined effect of nonlinear core correction and GGA is responsible for significant changes in the structural parameters and electronic band structure of the (001) surface, regardless of the ionicity of the compound studied, but not for bulk or the nonpolar (110) surface.

  • Received 20 August 1998

DOI:https://doi.org/10.1103/PhysRevB.59.3008

©1999 American Physical Society

Authors & Affiliations

R. Miotto* and G. P. Srivastava

  • School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL, United Kingdom

A. C. Ferraz

  • Instituto de Física da Universidade de São Paulo, Caixa Postal 66318, CEP 05315-970, São Paulo, SP, Brazil

  • *Permanent address: Instituto de Física da Universidade de São Paulo, Cx. Postal 66318, CEP 05315-970, São Paulo, SP, Brazil.

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Vol. 59, Iss. 4 — 15 January 1999

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