First-Principles Study of Electronic Structure and Optical Properties of Cubic Perovskite CsCaF₃

Abstract

Electronic, structural and optical properties of the cubic perovskite CsCaF3 are calculated by using the full potential linearized augmented plane wave (FP-LAPW) plus local orbitals method with generalized gradient approximation (GGA) in the framework of the density functional theory. The calculated lattice constant is in good agreement with the experimental result. The electronic band structure shows that the fundamental band gap is wide and indirect at (Γ -𝑅) point. The contribution of the different bands is analyzed from the total and partial density of states curves. The charge density plots show strong ionic bonding in Cs-F, and ionic and weak covalent bonding between Ca and F. 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 0-30 eV.

Structural, Elastic, Electronic, and Optical Properties of Cubic Perovskite CsCaCl3Compound: An ab initio Study

“…4d) and minority contribution is due to Ca 3d states. There is hybridization between Ca 3d with Cl 3p states in this for other compounds like to CsCaCl 3 , e.g., CsCaF 3 [32] and CsSrF 3 [33].…”

First-principles Study of the Correlation between Host Components and Properties of IAIIAF3 Cubic Perovskite Compounds

“…Finally, various approaches to study CsCaF 3 at ambient pressure were employed in Refs. [17][18][19][20]. It also can be noticed that the spectroscopic properties of various impurities in these perovskites were studied, for example, Ni 2+ [21] and Gd 3+ [22] in RbCaF 3 , V 2+ [23] and Cr 3+ [24] in CsCaF 3 , Pr 3+ and Ce 3+ in KCaF 3 [25].…”

Electronic, Magnetic and Optical Properties of XScO₃ (X=Mo, W) Perovskites<strong> </strong>

“…Refractive index is a function of incident frequency and the graphs display maximum peak values around ω =0, with a decrease in values as we go towards higher frequencies. Both MoScO 3 and WScO 3 have large refractive index values of 10.6 and 5.7 respectively as a result of the high electron densities in these materials [5]. The refractive index shows an almost constant and optically isotropic behavior at high energies > orange.…”

“…It could also be a halide. A/B atoms are in general alkali, alkali earth, rare earth or transition metals [4,5]. Thus, an enormous variety of structural modifications and variants are possible which can accommodate almost all of the elements in the periodic Table. The flexibility in choice of atom types gives rise to a multitude of perovskite structures with interesting electronic, magnetic and optical properties and motivates the continued interest in this family [6][7][8].…”