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High pressure phases of Boron compounds using first principles approach

B. Y. THAKORE1,* , M. J. JOSHI1, N. K. BHATT1, A. R. JANI1

Affiliation

  1. Department of Physics, Sardar Patel University, Vallabh Vidyanagar 388 120, Gujarat, India

Abstract

Zero pressure properties and elastic constants and phase transition have been studied for BX (X= As, Sb and P). The possible high pressure phase transition from Zincblende (B3) to Rock-salt (B1) phase of BAs, BSb and BP are examined by comparing the total energies. The energies are calculated using the density functional formalism in the plane wave self consistence method. The generalized gradient approximation (GGA) is used for exchange and correlation along with Perdew and Wang pseudopotential parameter. Our results are in good agreement with numerous experimental and theoretical data wherever available, and provide predictions where they are absent..

Keywords

Density Functional Theory, Phase transition.

Submitted at: Oct. 21, 2008
Accepted at: April 28, 2009

Citation

B. Y. THAKORE, M. J. JOSHI, N. K. BHATT, A. R. JANI, High pressure phases of Boron compounds using first principles approach, Journal of Optoelectronics and Advanced Materials Vol. 11, Iss. 4, pp. 461-465 (2009)