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Structural, electronic, optical and thermodynamic investigations of NaXF3 (X=Ca and Sr): First-principles calculations

Benkabou, M. H. and Harmel, M. and Haddou, A. and Yakoubi, A. and Baki, N. and Ahmed, R. and Al-Douri, Y. and Syrotyuk, S. V. and Khachai, H. and Khenata, R. and Voon, C. H. and Johan, Mohd. Rafie (2018) Structural, electronic, optical and thermodynamic investigations of NaXF3 (X=Ca and Sr): First-principles calculations. Chinese Journal of Physics, 56 (1). pp. 131-144. ISSN 0577-9073

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Official URL: http://dx.doi.org/10.1016/j.cjph.2017.12.008


The structural, electronic and optical properties for fluoro-perovskite NaXF3 (X = Ca and Sr) compounds have calculated by WIEN2k code based on full potential linearized augmented plane wave (FP-LAPW) approach within density functional theory (DFT). To perform the total energy calculations, exchange-correlation energy/potential functional has been utilized into generalized gradient approximation (GGA) and local density approximation (LDA). Our evaluated results like equilibrium lattice constants, bulk moduli, and their pressure derivatives are in agreement with the available data. The electronic band structure calculation has revealed an indirect band-gap nature of NaCaF3, while NaSrF3 has direct band gap. Total and partial densities of states confirm the degree of localized electrons in different bands. The optical transitions in NaCaF3 and NaSrF3 compounds were identified by assigning corresponding peaks obtained from the dispersion relation for the imaginary part of the dielectric function. The thermodynamic properties were calculated using quasi-harmonic Debye model to account lattice vibrations. In addition, the influence of temperature and pressure effects was analyzed on bulk modulus, lattice constant, heat capacities and Debye temperature.

Item Type:Article
Uncontrolled Keywords:DFT, Perovskites
Subjects:Q Science > QC Physics
ID Code:86628
Deposited By: Widya Wahid
Deposited On:30 Sep 2020 16:58
Last Modified:30 Sep 2020 16:58

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