SrCu2(BO3)2 under pressure: a first-principle study
Abstract
Using density-functional theory (DFT) band-structure calculations, we study the crystal structure, the lattice dynamics, and the magnetic interactions in the Shastry-Sutherland magnet SrCu2(BO3)2 under pressure, concentrating on experimentally relevant pressures up to 4 GPa. All tendencies inside the candidate intermediate phases are thoroughly worked out, including specific predictions for some Raman active phonon modes that could be used to pin down the nature of the intermediate phase.
0