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Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3

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Abstract

The aim of this work is to investigate the electronic, mechanical, and transport properties of the fluoroperovskite compound LiBeF3 by first-principles calculations using the full-potential linear muffin-tin orbital method based on density functional theory within the local density approximation. The independent elastic constants and related mechanical properties including the bulk modulus (B), shear modulus (G), Young’s modulus (E), and Poisson’s ratio (ν) have been studied, yielding the elastic moduli, shear wave velocities, and Debye temperature. According to the electronic properties, this compound is an indirect-bandgap material, in good agreement with available theoretical data. The electron effective mass, hole effective mass, and energy bandgaps with their volume and pressure dependence are investigated for the first time.

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Authors and Affiliations

  1. Laboratoire des Matériaux Magnétiques, Faculté des Sciences exactes, Université Djillali Liabès de Sidi Bel-Abbès, 22000, Sidi Bel-Abbès, Algeria

    H. Benmhidi, H. Rached, D. Rached & M. Benkabou

  2. Département de physique, Faculté des sciences exactes et d’informatique, Université Hassiba BenBouali Chlef, 02000, Chlef, Algeria

    H. Rached

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  1. H. Benmhidi
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  2. H. Rached
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  3. D. Rached
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  4. M. Benkabou
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Correspondence to H. Rached.

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Benmhidi, H., Rached, H., Rached, D. et al. Ab Initio Study of Electronic Structure, Elastic and Transport Properties of Fluoroperovskite LiBeF3 . J. Electron. Mater. 46, 2205–2210 (2017). https://doi.org/10.1007/s11664-016-5159-0

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