Vo Khuong Dien

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

By using first-principles density functional theory (DFT) and the Boltzmann transport equation, we have calculated the corresponding electronic and thermoelectric properties of LiCdSb. For calculating electron transport properties, accurate band-structure estimation is crucial. Hence, for the precise band gap calculati...