Theoretical design of thermal condutive- and thermoelectric- devices by all electron mixed basis ab initio calculatio

点击翻译按钮获取中文摘要

Since thermal phenomena are complex problem which can not be treated within the standard ab initio energy estimation, and only phenomenological models had been developed and applied. Therefore, it was believed to be impossible to estimate theoretically thermal conductivity without experimental help, and design better performance thermoelectric device. The present research tries to start from thebasic quantum mechanics and to estimate thermal conductivity and thermoelectric coversion efficiency quantatatively. We have extended our method of estimating harmonic lattice vibration to unharmonic vibration, and using the computed phonons, estimated thermal conductivity and thermoelectric conversion rate. Firstly we estimated for BiTe, which is known experimentally, and confirmed the accuracy of our method. After this confirmation, we have tried to estimate thermal properties in GeSe to design new useful materials.