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Supporting data for “First-principles studies of electronic structure and electrical transport in thermoelectrics and transition-metal oxides”.

posted on 2022-07-26, 08:47 authored by Chengliang XiaChengliang Xia

DFT calculation input files and data for enhanced power factor of n-type Mg3Sb2 doping by group-3 elements or under hydrostatic pressure, enhanced thermoelectric performance of Sb2Si2Te6 via strain, comparative study on the effect of band convergence on Mg2Si, temperature-dependent band convergence of PbX(X=S,Se,Te), an approximate polar metallic phase in electron-doped LiNbO3, pressure effect on oxygen-deficient LiNbO3−δ, dynamical structural instability of infinite-layer nick- elates RNiO2


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