First-Principles Study of Structural, Elastic and Mechanical Properties of Zinc-Blende Boron Nitride (B3-BN) |
| S. Daouda, K. Loucifb, N. Bioudc and N. Lebgaac
aInstitut des Sciences et Technologies, Centre Universitaire de Bordj Bou Arreridj, Algeria bLaboratoire des matériaux non métalliques, Université Ferhat Abbas, Sétif, Algeria cLaboratoire d'optoélectronique & Composants, Université Ferhat Abbes, Sétif, Algeria |
| Received: May 19, 2011; revised version January 21, 2012; in final form February 21, 2012 |
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| First principles study of structural, elastic properties and anisotropy effect on the mechanical parameters of the zinc-blende boron nitride has been performed using the pseudopotential plane wave method based on density functional theory with the Teter and Pade exchange-correlation functional of the local density approximation. The equilibrium lattice constant, molecular and crystal densities, bond length, the independent elastic constants, bulk modulus and its pressure derivatives, compressibility, shear modulus, internal strain parameter, isotropy factor, compliance constants, the Debye temperature, Young's modulus, Poisson's ratio, the Lamé constants and sound velocity for directions within the important crystallographic planes of this compound are obtained and analyzed in comparison with the available theoretical data reported in the literature. |
| DOI: 10.12693/APhysPolA.122.109 PACS numbers: 45.10.-b, 62.20.D-, 61.66.-f, 62.20.de, 81.40.Jj, 31.15.E- |