Structural and optoelectronic properties of cubic perovskite RbPbF3

作者：Babu K Ephraim; Murali N; Swamy D Tirupathi; Veeraiah V^*

来源：Bulletin of Materials Science, 2014, 37(2): 287-293.

DOI：10.1007/s12034-014-0652-7

• Band structure
• DOS
• optical properties
• FP-LAPW
• DFT

The structural and optoelectronic properties of cubic perovskite RbPbF3 are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. The calculated lattice constant is in good agreement with the experimental result. The calculated band structure shows a direct band gap of 3.07 eV. The contribution of different bands is analysed from the total and partial density of state curves. We identified hybridization of Pb s, Pb p states with F p states in the valence bonding region. Calculations of the optical spectra, viz., the dielectric function, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss are performed for the energy range of 0-30 eV. Based on the direct bandgap, as well as other optical properties of the compound, it is predicted that this material is useful for vacuum-ultraviolet-transparent (VUV-transparent) applications.

• 出版日期2014-4