Pressure-induced phase transition in AIN: An ab initio molecular dynamics study


Durandurdu M.

JOURNAL OF ALLOYS AND COMPOUNDS, vol.480, no.2, pp.917-921, 2009 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 480 Issue: 2
  • Publication Date: 2009
  • Doi Number: 10.1016/j.jallcom.2009.02.060
  • Title of Journal : JOURNAL OF ALLOYS AND COMPOUNDS
  • Page Numbers: pp.917-921

Abstract

An ab initio constant pressure technique is applied to study the pressure-induced phase transition in AIN. A first-order phase transformation from the wurtzite structure to a rocksalt structure is observed in the constant pressure simulations. The transformation proceeds via two fivefold coordinated intermediate states within P6(3)/mmc and Cmcm symmetry. The influence of pressure on the electronic structure of AIN is also investigated. The computed pressure coefficients and deformation potential are in good agreement with the earlier first principles calculations. (C) 2009 Elsevier B.V. All rights reserved.