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- W2018220152 abstract "The electronic structures of ferromagnetic (FM) UNTe and its nonmagnetically ordered (NMO) isostructural (tetragonal $P4/nmm$) and isoelectronic counterpart, UNSe, have been calculated from first principles in the framework of the fully relativistic and full-potential local-orbital band-structure code within local-spin density approximation (LSDA) including also an orbital polarization correction by Eriksson, Brooks, and Johansson (OPB). The results predict that both ternaries have a covalently metallic character and solely uranium atoms, located in (001) planes, form a metallic bond due to the $text{U}text{ }5ftext{ensuremath{-}}6d$ electrons. The $text{U}text{ }5f$ electrons contribute also to a covalent bond with the ligand N and Te or Se atoms and they reveal a dual character, i.e., partly localized and itinerant. Contrary to UNSe, UNTe is a collinear FM with the magnetic moment alignment along the $c$ axis, as observed experimentally in the past and now is well reproduced by the $text{LSDA}+text{OPB}$ calculations. In NMO states of both systems, band pseudogaps are opening merely $ensuremath{sim}0.25text{ }text{eV}$ below the Fermi level, which cause an instability of the metallic state under small perturbations leading to a semiconducting behavior. The two-band Fermi surfaces (FSs) of both compounds (in NMO state) have similar quasi-two-dimensional (Q2D) properties with nesting vectors along the [100] direction. In turn, UNTe in the FM state possesses three-band FS with also Q2D properties and nesting features along the [100] and [110] directions, being important, e.g., in arising such collective phenomena as superconductivity." @default.
- W2018220152 created "2016-06-24" @default.
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- W2018220152 date "2010-05-20" @default.
- W2018220152 modified "2023-10-18" @default.
- W2018220152 title "Electronic structure and Fermi surface ofUNZ(Z=Seand Te) byab initiocalculations" @default.
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- W2018220152 doi "https://doi.org/10.1103/physrevb.81.195115" @default.
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