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arXiv · 1210.4512

First-Principle Wannier function analysis of the electronic structure of PdTe: Weaker magnetism and superconductivity

Chinedu E. Ekuma·Chia-Hui Lin·Juana Moreno·Wei Ku·Mark Jarrell
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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 correlations 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 Chalcogenide 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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Chinedu E. Ekuma, Chia-Hui Lin, Juana Moreno, Wei Ku, Mark Jarrell. 2013-07-24. First-Principle Wannier function analysis of the electronic structure of PdTe: Weaker magnetism and superconductivity. https://doi.org/10.1088/0953-8984%2F25%2F40%2F405601

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