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Rhenium monoselenide: An investigation by density functional theory
Author(s) -
Wolverson Daniel
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600030
Subject(s) - condensed matter physics , tetragonal crystal system , coulomb , phonon , density functional theory , instability , hubbard model , local density approximation , lattice (music) , electron , physics , materials science , phase (matter) , electronic structure , superconductivity , quantum mechanics , acoustics
Abstractauthoren The lattice parameters and the relative stability of the hypothetical material ReSe have been calculated within the LDA approximation in the NaCl, NiAs, and zincblende structures. The zincblende phase appears to remain metallic even when possible strong Coulomb correlations between Re 5 d electrons are taken into account by the introduction of a Hubbard U term. Spin‐polarized calculations predict a non‐magnetic phase for U up to 7 eV. Calculations of the phonon dispersion of zincblende ReSe point to an instability with respect to a tetragonal distortion and this raises the interesting possibility that it may also be possible to obtain ReSe experimentally in the PbO (FeSe) structure.