title: First-principles Wannier function analysis of the electronic structure of PdTe: weaker magnetism and superconductivity.
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.
authors.affiliation: Department 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.
authors.forename: Chinedu E
authors.initials: CE
authors.lastname: Ekuma
authors.forename: Chia-Hui
authors.initials: CH
authors.lastname: Lin
authors.forename: Juana
authors.initials: J
authors.lastname: Moreno
authors.forename: Wei
authors.initials: W
authors.lastname: Ku
authors.forename: Mark
authors.initials: M
authors.lastname: Jarrell
mesh_terms: D003198:Computer Simulation; D004553:Electric Conductivity; D060526:Magnetic Fields; D008956:Models, Chemical; D008958:Models, Molecular; D010165:Palladium / Q000737:chemistry*; D013691:Tellurium / Q000737:chemistry*
chemical_list: D010165:Palladium; D013691:Tellurium