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Investigation of the Perovskite KSrX3 (X = Cl and F) Compounds, Examining the Optical, Elastic, Electronic and Structural Properties: FP-LAPW Study

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Abstract

The optical and electronic density of states (DOS) and elastic and structural properties of crystalline perovskites KSrX3 (X = Cl and F) are examined using the full potential linearized augmented plane wave (FP-LAPW) technique in the context of the Perdew, Burke and Ernzerhof’s (PBE) generalized gradient approximation (GGA), the local density approximation (LDA) and the modified Becke-Johnson exchange potential (mBJ-GGA), while the structural properties of the KSrX3 are calculated using LDA, GGA and Wu-Cohen (WC) functionals. Our findings are that the KSrF3 compound has a direct energy band gap (E g) at (Γ–Γ) with 5.54 eV, 5.42 eV, and 10.35 eV using PBE-GGA, LDA and mBJ-GGA approximations, respectively. The KSrCl3 compound also has an indirect energy band gap (M–Γ) with 4.45 eV, 4.3 eV, and 7.88 eV, as discovered using PBE-GGA, LDA and mBJ-GGA approximations, respectively. The coefficient of extinction, index of refraction, dielectric function and the fountains of apex of the optical spectra are examined with regard to the computed electronic structure.

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Authors and Affiliations

  1. Middle East University, Amman, 11831, Jordan

    A. A. Mousa

  2. Physics Department, An-Najah N. University, Nablus, Palestine

    M. S. Abu-Jafar & Diana Dahliah

  3. Physics Department, The University of Jordan, Amman, 11942, Jordan

    R. M. Shaltaf & J. M. Khalifeh

Authors
  1. A. A. Mousa
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  2. M. S. Abu-Jafar
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  3. Diana Dahliah
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  4. R. M. Shaltaf
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  5. J. M. Khalifeh
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Correspondence to A. A. Mousa or M. S. Abu-Jafar.

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Mousa, A.A., Abu-Jafar, M.S., Dahliah, D. et al. Investigation of the Perovskite KSrX3 (X = Cl and F) Compounds, Examining the Optical, Elastic, Electronic and Structural Properties: FP-LAPW Study. J. Electron. Mater. 47, 641–650 (2018). https://doi.org/10.1007/s11664-017-5817-x

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  • DOI: https://doi.org/10.1007/s11664-017-5817-x

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