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Effects of electron-correlation, spin–orbit coupling, and modified Becke–Johnson potential in double perovskites SrLaBB′O6 (B = Ni, Fe; B′ = Os, Ru)

Published in Computational Materials Science 170 (2019) 109168, 2019

First-principles study of electronic and magnetic properties of SrLaBB′O6 double perovskites, demonstrating the roles of electron correlation, spin–orbit coupling, and modified Becke–Johnson potential in driving metal–insulator transitions, antiferromagnetic ground states, and magnetic anisotropy.

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Electronic structure and thermoelectric properties of half-Heusler alloys NiTZ

Published in AIP Advances 11, 025304 (2021), 2021

First-principles study of electronic structure and thermoelectric properties of 18-valence-electron half-Heusler alloys NiTZ (T = Sc, Ti; Z = P, As, Sn, Sb), demonstrating indirect band-gap semiconducting behavior and identifying enhanced thermoelectric performance through optimized doping, with ZT values up to ~0.46 at high temperature.

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Rhodium-based half-Heusler alloys as thermoelectric materials

Published in Physical Chemistry Chemical Physics 24, Issue 33 (2022), 2022

First-principles investigation of structural, electronic, elastic, and thermoelectric properties of 18-valence-electron rhodium-based half-Heusler alloys, identifying promising p-type thermoelectric performance with ZT approaching unity.

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