Rhenium monoselenide: an investigation by density functional theory

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Abstract

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 5d 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.
LanguageEnglish
Pages1461-1464
JournalPhysica Status Solidi (B)
Volume253
Issue number8
Early online date8 Feb 2016
DOIs
StatusPublished - Aug 2016

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Rhenium
zincblende
rhenium
Density functional theory
density functional theory
Lattice constants
Electrons
lattice parameters
approximation
electrons
uridine monophosphate-uridine

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Rhenium monoselenide : an investigation by density functional theory. / Wolverson, Daniel.

In: Physica Status Solidi (B), Vol. 253, No. 8, 08.2016, p. 1461-1464.

Research output: Contribution to journalArticle

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