Doping induced electronic structure and estimated thermoelectric properties of CaMnO_3 system

摘要

The electronic properties of Sr doped CaMnO_3 are studied using the first principle density functional theory calculation based on a plane wave basis and pseudopotentials. The thermoelectric properties are analyzed on the basis of electronic properties. The band structure results show that the doped system undergoes a semiconductor-to-conductor transition and the bands near Fermi level experience a significant distortion; the density of states results show that the density of states near Fermi level is increased. The combination of Mnd and Op orbitals exhibits enhanced covalence nature. It is estimated that the thermopower and carrier conduction capability should be enhanced, and the phonon conduction should be depressed, indicating the improved thermoelectric properties for Sr doped CaMnO_3 system.