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Effect of hydrostatic pressure on the structural, elastic and electronic properties of (B3) boron phosphide |
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| Authors: | SALAH DAOUD KAMEL LOUCIF NADHIRA BIOUD NOUDJOUD LEBGAA LAARBI BELAGRAA |
| Institution: | 1. Institut des Sciences et Technologies, Centre Universitaire de Bordj Bou Arreridj, Bordj-Bou-Arreridj, Alg??rie 2. Laboratoire Des Mat??riaux Non M??talliques, Universit?? Ferhat Abbes-S??tif, S??tif, Alg??rie 3. Laboratoire d??Opto??lectronique & Composants, Universit?? Ferhat Abbes-S??tif, S??tif, Alg??rie 4. Laboratoire Mat??riaux et Syst??mes Electroniques, Centre Universitaire de Bordj Bou Arreridj, Bordj-Bou-Arreridj, Alg??rie |
| Abstract: | In this paper we present the results obtained from first-principles calculations of the effect of hydrostatic pressure on the structural, elastic and electronic properties of (B3) boron phosphide, using the pseudopotential plane-wave method (PP-PW) based on density functional theory within the Teter and Pade exchange-correlation functional form of the local density approximation (LDA). The lattice parameter, molecular and crystal densities, near-neighbour distances, independent elastic constants, bulk modulus, shear modulus, anisotropy factor and energy bandgaps of (B3) BP under high pressure are presented. The results showed a phase transition pressure from the zinc blende to rock-salt phase at around 1.56?Mbar, which is in good agreement with the theoretical data reported in the literature. |
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