Supporting data for “First-principles studies of electronic structure and electrical transport in thermoelectrics and transition-metal oxides”.
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资源简介：
DFT calculation input files and data for enhanced power factor of n-type Mg<sub>3</sub>Sb<sub>2</sub> doping by group-3 elements or under hydrostatic pressure, enhanced thermoelectric performance of Sb<sub>2</sub>Si<sub>2</sub>Te<sub>6</sub> via strain, comparative study on the effect of band convergence on Mg<sub>2</sub>Si, temperature-dependent band convergence of PbX(X=S,Se,Te), an approximate polar metallic phase in electron-doped LiNbO<sub>3</sub>, pressure effect on oxygen-deficient LiNbO<sub>3−δ</sub>, dynamical structural instability of infinite-layer nick- elates RNiO<sub>2</sub>.
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HKU Data Repository创建时间：
2022-07-26
