skip to main content

Title: Pressure effects on the elastic and lattice dynamics properties of AlP from first-principles calculations

We have performed first-principles calculations to investigate the behavior under hydrostatic pressure of the structural, elastic and lattice dynamics properties of aluminum phosphide crystal (AlP), in both zinc-blende (B3) and nickel arsenide (B8) phases. Our calculated structural and electronic properties are in good agreement with previous theoretical and experimental results. The elastic constants, bulk modulus (B), shear modulus (G), and Young's modulus (E), Born effective charge and static dielectric constant ε{sub 0}, were calculated with the generalized gradient approximations and the density functional perturbation theory (DFPT). Our results in the pressure behavior of the elastic and dielectric properties of both phases are compared and contrasted with the common III–V materials. The Born effective charge ZB decreases linearly with pressure increasing, while the static dielectric constant decreases quadratically with the increase of pressure.
Authors:
 [1] ;  [2] ;  [3] ;  [3] ;  [2] ;  [4]
  1. Laboratory of physical materials - University of LAGHOUAT – BP 37G, Laghouat (Algeria)
  2. (Algeria)
  3. Laboratoire de Sciences Fondamentales, Université Amar Telidji de Laghouat, BP 37G, Laghouat 03000 (Algeria)
  4. Laboratoire de Matériaux Semi Conducteurs et Métalliques «LMSM», Université de Biskra (Algeria)
Publication Date:
OSTI Identifier:
22391317
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1653; Journal Issue: 1; Conference: APMAS 2014: 4. International Congress in Advances in Applied Physics and Materials Science, Fethiye (Turkey), 24-27 Apr 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM PHOSPHIDES; APPROXIMATIONS; COMPARATIVE EVALUATIONS; CRYSTALS; DENSITY FUNCTIONAL METHOD; EFFECTIVE CHARGE; ELASTICITY; ELECTRONIC STRUCTURE; NICKEL ARSENIDES; PERMITTIVITY; PERTURBATION THEORY; PRESSURE DEPENDENCE; SHEAR; YOUNG MODULUS