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

Journal Article · Mon Mar 30 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4914256· OSTI ID:22391317

Okbi, F. ^[1]; Ibrir, M. ^[1]; Almi, K. ^[2]

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1. Laboratoire de Sciences Fondamentales, Université Amar Telidji de Laghouat, BP 37G, Laghouat 03000 (Algeria)
2. Laboratoire de Matériaux Semi Conducteurs et Métalliques «LMSM», Université de Biskra (Algeria)

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.

• OSTI ID: 22391317
• Journal Information: AIP Conference Proceedings, Vol. 1653, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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