Investigation of Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of BaXF3 (X = Co, Ir) Fluoro-Perovskites: Promising Materials for Optoelectronic and Thermoelectric Applications
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DOI: 10.1021/acsomega.2c05845
Abstract: Coded within Wien2K, we carry out DFT-based calculations for investigations of the structural, elastic, optoelectronic, and thermoelectric properties of BaXF3 (X = Co, Ir) fluoro-perovskites. The Birch–Murnaghan fit to the energy-vs-volume data and formation energy… read more here.
Keywords: fluoro perovskites; properties baxf3; bacof3; optoelectronic thermoelectric ... See more keywords