Electronic and thermoelectric properties of Ce3Te4 and La3Te4 computed with density functional theory with on-site Coulomb interaction correction

摘要

The electronic properties and Seebeck coefficients of Ce3Te4 and La3Te4 are computed using Density Functional Theory with on-site Coulomb interaction correction. We found that the Seebeck coefficients of Ce3Te4 and La3Te4 are almost equal at temperatures larger than the Curie temperature of Ce3Te4, and in good agreement with the measurements reported by May et al. [Phys. Rev. B 86, 035135 (2012)]. At temperatures below the Curie temperature, the Seebeck coefficient of Ce3Te4 increases due to the ferromagnetic ordering, which leads the f-electron of Ce to contribute to the Seebeck coefficient in the relevant range of electron concentration.