Structural and High-Pressure Properties of Rheniite (ReS2) and (Re,Mo)S2

Rhenium disulfide (ReS2), known in nature as the mineral rheniite, is a very interesting compound owing to its remarkable fundamental properties and great potential develop novel device applications. Here we perform density functional theory (DFT) calculations investigate structural compression behavior of this also (Re,Mo)S2 solid solution function Re/Mo content. Our theoretical analysis complemented with high-pressure X-ray diffraction (XRD) measurements, which have allowed us reevaluate phase transition pressure equation state 1T-ReS2. We observed 1T-to-1T’ at pressures low ~2 GPa, obtained an experimental bulk modulus, B0, equal 46(2) GPa. This value good agreement PBE+D3 calculations, thus confirming ability model layered metal dichalcogenides, provided that van der Waals corrections are taken into account. data confirm important role played by effects