We report a first-principles Wannier function study of the electronic structure of PdTe. Its electronic structure is found to be a broad three-dimensional Fermi surface with highly reduced correlation effects. In addition, the higher filling of the Pd d-shell, its stronger covalency resulting from the closer energy of the Pd d and Te p shells, and the larger crystal field effects of the Pd ion due to its near octahedral coordination, all serve to weaken significantly electronic correlations in the particle-hole (spin, charge, and orbital) channel. In comparison to the Fe chalcogenides, e.g. FeSe, we highlight the essential features (quasi-two-dimensionality, proximity to half-filling, weaker covalency, and higher orbital degeneracy) of Fe-based high-temperature superconductors. © 2013 IOP Publishing Ltd.
Publication Source (Journal or Book title)
Journal of Physics Condensed Matter
Ekuma, C., Lin, C., Moreno, J., Ku, W., & Jarrell, M. (2013). First-principles Wannier function analysis of the electronic structure of PdTe: Weaker magnetism and superconductivity. Journal of Physics Condensed Matter, 25 (40) https://doi.org/10.1088/0953-8984/25/40/405601