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Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF 3 , CsCaF 3 and BaLiF 3
Vaitheeswaran G, Kanchana V, Zhang X +3
A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF3, CsCaF3 and BaLiF3 has been carried out b…
Predicted thermoelectric properties of olivine-type Fe2GeCh4 (Ch = S, Se and Te)
Vijay Kumar Gudelli, V Kanchana, G Vaitheeswaran
We present here the thermoelectric properties of olivine-type Fe2GeCh4 (Ch = S, Se and Te) using the linear augmented plane wave method based on first principles density functional…
Electronic topological transitions in NbX (X = Al, Ga, In, Ge and Sn) under compression investigated by first principles calculations
P. V. Sreenivasa Reddy, V. Kanchana, G. Vaitheeswaran +2
First principles electronic structure calculations of A-15 type NbX (X = Al, Ga, In, Ge and Sn) compounds are performed at ambient and high pressures. Mechanical stability is c…