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20242026
most citedA comprehensive first principles investigation of ABH type (A= Li,Na, and K; B= Al, and Si) double perovskite hydrides for high capacity hydrogen storage

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cond-mat.mtrl-sci2026

A DFT and Machine Learning-Assisted Study on the Lattice Thermal Conductivity of LiCdSb for Thermoelectric Applications

R. Zosiamliana, Lalhriat Zuala, N. T. Tien +3

By using first-principles density functional theory (DFT) and the Boltzmann transport equation, we have calculated the corresponding electronic and thermoelectric properties of LiC…