High pressure phase transition and elastic properties of Lutetium chalcogenide

Using first-principles density functional calculation, the pressure induced structural phase transformation and mechanical properties of NaCl type (B1) structure in Lutetium chalcogenides (LuX: X=S, Se, Te) were studied by means of the full-potential augmented plane wave plus local orbitals (FP−APW+lo) method. The calculations were performed within the generalized gradient approximation (GGA) for the exchange-correlation potential. The calculated ground state properties such us lattice constants agree quit well with the experimental findings. We have determined the full set of first-order elastic constants and their pressure dependence, which have not been calculated and measured yet. The Debye temperature is estimated from the average sound velocity. To our knowledge this is the first quantitative theoretical prediction of the structural phase transition and elastic properties for these compounds and still awaits experimental confirmations.