Rhenium monoselenide: an investigation by density functional theory

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.