Rhenium monoselenide: an investigation by density functional theory

Research output: Contribution to journalArticle

1 Citation (Scopus)
138 Downloads (Pure)

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.
Original languageEnglish
Pages (from-to)1461-1464
JournalPhysica Status Solidi (B)
Volume253
Issue number8
Early online date8 Feb 2016
DOIs
Publication statusPublished - Aug 2016

Fingerprint Dive into the research topics of 'Rhenium monoselenide: an investigation by density functional theory'. Together they form a unique fingerprint.

Cite this