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Pressure effect on structural, elastic and electronic properties of (B3) BSb compound

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Abstract

In this paper we present the results obtained from first-principles calculations of the pressure effect on the structural, elastic and electronic properties of (B3) boron-antimonide, 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. The lattice parameter constant, crystal density, independent elastic constants, bulk modulus, shear modulus, zener anisotropy parameter and linear and quadratic pressure coefficients of the energy bandgaps under high pressures are presented. In the investigation of the stability criteria, the results show a phase transition from the zincblende (B3) to rock-salt (B1) phase (or to amorphous state) at around 0.72 Mbar, which is generally in good agreement with the available theoretical data reported in the literature.

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Authors and Affiliations

  1. Faculté des Sciences et de la Technologie, Université Mohamed Elbachir El Ibrahimi de Bordj Bou Arreridj, Bordj Bou Arreridj, Algeria

    S. Daoud & R. Mezouar

  2. Laboratoire d’Optoélectronique et Composants, Université Ferhat Abbes, Sétif, Algeria

    N. Bioud & N. Lebgaa

  3. Laboratoire Matériaux et Systèmes Electroniques, Université Mohamed Elbachir El Ibrahimi de Bordj Bou Arreridj, Bordj Bou Arreridj, Algeria

    L. Belagraa

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  1. S. Daoud
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  2. N. Bioud
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  3. N. Lebgaa
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  4. L. Belagraa
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  5. R. Mezouar
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Correspondence to S. Daoud.

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Daoud, S., Bioud, N., Lebgaa, N. et al. Pressure effect on structural, elastic and electronic properties of (B3) BSb compound. Indian J Phys 87, 355–362 (2013). https://doi.org/10.1007/s12648-012-0231-y

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  • DOI: https://doi.org/10.1007/s12648-012-0231-y

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