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Title: First-principles study of cubic BxGa1-xN alloys
Authors: Lachebi, A.
Abid, H.
Driz, M.
Al-Douri, Y.
Keywords: Structural properties;Electronic properties;FP-LAPW;Alloys;Ternary alloys;Semiconductors
Issue Date: 2008
Publisher: Universiti Malaysia Perlis
Citation: International Journal of Nanoelectronics and Materials, vol. 1 (1), 2008, pages 81-90.
Abstract: We present first-principles calculations of the structural and electronic properties of cubic for different concentrations x of ternary alloy BxGa1-x N. The computational method is based on the full-potential linearized augmented plane wave method (FP-LAPW). The exchange and correlation energy is described in the local density approximation (LDA) and generalized gradient approximation (GGA). We have investigated the effect of composition on the ground state properties, lattice parameters, bulk modulus, pressure derivative and band gap of the zinc blend BN, GaN. The results obtained are in a good agreement with experimental and theoretical values concerning the variation of the gaps and crossover direct, indirect band gap and the bowing parameter. A reasonable agreement is found from the comparison of our results with other theoretical calculations.
Description: Link to publisher's homepage at http://www.unimap.edu.my/ ; Open access only applicable for vol. 1; issue 1, 2008.
URI: http://www.unimap.edu.my
ISSN: 1985-5761 (Printed)
1997-4434 (Online)
Appears in Collections:International Journal of Nanoelectronics and Materials (IJNeaM)

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