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First-principles Wannier function analysis of the electronic structure of PdTe: weaker magnetism and
Chinedu E Ekuma1, Chia-Hui Lin, Juana Moreno
1Department of Physics and Astronomy Louisiana State University, Baton Rouge, LA 70803, USA. Center for Computation and Technology, Louisiana State University, Baton Rouge, LA 70803, USA.
Abstract:
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.
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