The first-principles study on physical properties and phase stability of Boron-V (BN, BP, BAs, BSb and BBi) compounds AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.08.056

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Highlights • Physical properties of B–V compounds are determined. • The DFT in the frame of GGA approach is used in our calculations. • We have investigated the most stable phase for B–V compounds. • We have found three independent elastic constants, namely C11, C12 and C44. • Physical properties are investigated for B–V compounds. The physical properties of Boron – group V compounds have been investigated systematically by using density functional theory, based on the full-potential linearized augmented plane-wave method. Generalized gradient approximation is performed to calculate the structural and elastic properties of all studied Boron compounds. We have investigated the phase stability of Boron-V compounds in zinc-blend, rock-salt and wurtzite crystallographic phases. The structural properties such as the equilibrium lattice parameter, bulk modulus and its pressure derivative of Boron-V compounds have been calculated in three phases and compared with other theoretical and experimental works. The elastic properties of the studied compounds are only investigated in the most stable calculated phase. We have obtained Young’s modulus, shear modulus, Poisson’s ratio, anisotropy factor, Kleinmann parameter, wave velocities and melting temperature by the aid of the calculated elastic constants, which are of great technological importance to Boron related compounds. And, we have also found the Debye temperature of the compounds from the average wave velocity. Our results are in reasonable agreement with the available theoretical and experimental data. Detailed comparisons are made with the results obtained in previous theoretical studies and available measured values.