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Published in 2023 at "ACS Omega"
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…
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Keywords:
fluoro perovskites;
properties baxf3;
bacof3;
optoelectronic thermoelectric ... See more keywords