Abstract
The physical properties of the Ag-based perovskite compound AgBaCl3 has been studied utilizing FP-LAPW approach as embedded in WIEN2k code. The PBE-GGA approximation has been considered for the structural optimization. The structural and thermodynamical stability of the studied AgBaCl3 is confirmed from its tolerance factor, formation energy and cohesive energy. The band structure and density of states are estimated for electronic characteristics, proving the semiconductor nature, with indirect band gap values for PBE-GGA of 1.8 eV. The optical characteristics of the AgBaCl3 are studied in terms of the real and imaginary dielectric function, refractive index and reflectivity The thermoelectric properties of the compounds are studied at a temperature range of 0–1200 K with temperature. The high-power factor of the studied compound reveals its potential application in thermoelectric devices.
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