2 papers
cond-mat.mtrl-sci2026
Synergistic effect of the electronic band delocalization and bond anharmonicity on the thermoelectric performance of Cs2TeX6(X=Cl, Br, I)
Heena, Vineet Kumar Pandey, Saanvi Marethiya +3
We investigate the structural, mechanical, and thermoelectric properties of lead-free double halide perovskites Cs2TeX6 (X = Cl, Br, I) using first-principles calculations and semi…
cond-mat.mtrl-sci2025
Ab initio study of mechanical and functional properties of novel CaZnC and CaZnSi half-Heusler materials
P. K. Kamlesh, U. K. Gupta, S. Verma +3
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of…