This study presents some physical properties of fluoroperovskite NaQF3 (Q = Ag, Pb, Rh, and Ru) compounds computed with the help of the firstprinciple study. Fundamental structural features, ie, basic structural parameters, are investigated and reported, including the lattice constant, bulk modulus, and its pressure derivative. The compounds of interest are founded to be structurally stable. The Goldschmidt's tolerance factor (τ) is an indicator for the stability and distortion of perovskites crystal structures; it is found that τ is 0.951 for NaAgF 3 , 0.954 for NaPbF 3 , 0.934 for NaRhF 3 , and 0.971 for NaRuF 3 ; therefore, NaQF3 (Q = Ag, Pb, Rh, and Ru) are stable fluoroperovskites. Elastic properties are computed, and it is examined that all the compounds are elastically stable, anisotropic, and ductile. For all these materials, the electronic band structure and density of states in both spin-up and spin-down schemes are simulated and presented. In the spin-up scheme of NaAgF3 material, an indirect bandgap of 2.54 (eV) exists from M -Γ, while in the spin-down scheme, NaAgF3 has no bandgap. Bandgap of 1.44 (eV) for NaRhF3 exist in spin-down configuration and an overlapping pattern in spin-up case, which confirms the spin-polarized behavior at
This theoretical study is performed to investigate structural, elastic, and electronic properties as well as optical response to incident photons of thallium based chloroperovskite TlXCl3 (X = Ca and Cd) compounds. Both compounds have a stable crystal structure with optimized lattice constants ranging from 5.40 Å to 5.26 Å. The elastic parameters such as elastic constants, bulk modulus, anisotropy factor, Poisson’s ratio, and Pugh’s ratio are evaluated. Poisson’s ratio describes the ductile nature of these materials. The band structure and elemental contribution to different states for all the compounds are analyzed. Materials have a wide bandgap with indirect band nature. Optical parameters such as dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, and optical conductivity are studied in the energy range of 0 eV–30 eV. The comparative results suggest that thallium based compounds are important to be used as scintillating materials and stimulate further experimental investigations of such compounds.
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