Seebeck Coefficient Calculated by Kubo–Greenwood Formula on the Basis of Density Functional Theory

抄録

We present a calculation of Seebeck coefficient derived by Kubo–Greenwood formula with the density functional theory. The electronic structure calculation being the Korringa–Kohn–Rsestoker Green’s function method with coherent potential approximation and local density functional method (KKR-CPA-LDA). We show the results for transition metals and metal alloys. In particular, the result for palladium-silver alloy shows good agreement with the experimental data. This calculation shows that the role of mean free time associated to each orbital is quite important to obtain an accurate result of the Seebeck coefficient.