Academic Projects

In this study, we employ first-principles calculations to systematically investigate the structural, mechanical, electrical, optical, and thermal properties of the oxide double perovskite compound Ca2VTlO6. The electronic band structure of the oxide double perovskite Ca2VTlO6 is examined by density functional theory (DFT) within the generalized gradient approximation (GGA) using the modified Becke–Johnson (mBJ) potential, implemented in the WIEN2k code. The compounds exhibit perfect cubic symmetry with the space group Fm-3m (225). Mechanical properties confirm that Ca2VTlO6 is brittle. According to the electrical property investigation, Ca2VTlO6 has an indirect band gap of 2.327 eV. The density of states (DOS) is determined, providing insight into the energy band gap. The optical properties are investigated using the dielectric function, absorption coefficient, optical conductivity, reflectivity, and refractive index. These properties show a notable response in the ultraviolet and visible regions, making the materials well-suited for photocell and optoelectronic device applications. The thermoelectric properties of the compound are characterized using the BoltzTraP code, with a focus on electrical conductivity, thermal conductivity, power factor, Figure of merit, and Seebeck coefficient. At room temperature, the estimated value of the figure of merit is 0.79 for Ca2VTlO6. These values suggest that Ca2VTlO6 has the potential to be a material for thermoelectric device applications. 

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