Determining Seebeck coefficient of heavily doped La:SrTiO3 from density functional calculations
Materials Science
2012-04-05 v2
Abstract
A new approach is developed to calculate temperature dependent Seebeck coefficient of heavily doped systems by using Boltzmann transport theory and electron density of states (DOS) obtained from density functional calculations. This approach is applied to heavily doped La:STO with DOS from tetrahedral method and Fermi energy using Fermi integrals. The calculated Seebeck coefficient agrees with the experimental data nearly quantitatively, which proved the accuracy of this approach. The influence of the Fermi energy and asymmetry of DOS on the Seebeck coefficient is analyzed.
Cite
@article{arxiv.0809.0775,
title = {Determining Seebeck coefficient of heavily doped La:SrTiO3 from density functional calculations},
author = {Rui-zhi Zhang and Chun-lei Wang and Ji-chao Li and Jia-liang Zhang and Ming-lei Zhao and Jian Liu and Peng Zheng and Yan-fei Zhang and Liang-mo Mei},
journal= {arXiv preprint arXiv:0809.0775},
year = {2012}
}
Comments
19 pages, 4 figures