Structural, electronic, elastic and optical properties of fluoro-perovskite KZnF3 |
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Authors: | A Meziani D HeciriH Belkhir |
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Institution: | Laboratoire d’Etudes des surfaces et Interfaces de la Matière Solide (LESIMS), Faculté des Sciences, Département de Physique, Université de Annaba, B.P.12 El-hadjar, Annaba 23000, Algeria |
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Abstract: | We determine the structural, electronic, elastic and optical properties of fluoro-perovskite KZnF3 using the full potential linear augmented plane wave approach (FP-LAPW) based on the density functional theory (DFT). The exchange-correlation potential is treated by the local density approximation (LDA) and the generalized gradient approximation (GGA). The calculated structural parameters are in good agreement with the available data. We have obtained an indirect band gap. The effect of the pressure on the band gaps is investigated. We evaluate the elastic constants (Cij), elastic moduli and the Debye temperature. The imaginary and the real parts of the dielectric function ε(ω) and some optical constants are also calculated. |
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Keywords: | DFT FP-LAPW Fluoro-perovskite Optical properties Elastic properties KZnF3 |
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