Study of high pressure behavior and elastic properties of praseodymium monochalcogenides and monopnictides

The structural and elastic properties of praseodymium monochalcogenides (PrX: X = S, Se, Te) and monopnictides (PrY: Y = P, As, Sb, Bi) with NaCl-type structure have been investigated by using an interionic potential theory with necessary modification to include the effect of Coulomb screening due to the delocalized f-electrons of rare earth ion. The calculations are done at ambient as well as at high pressure. The structure of the high pressure phase of PrX compounds is CsCl-type while all the PrY compounds have been found to undergo from their initial NaCl-type structure to high pressure body centered tetragonal (BCT) structure, which can be seen as the distorted CsCl-type with c/a ratio ≈ 0.82–0.87. The calculated transition pressures are in good agreement with the experimental results. The elastic properties like second-order elastic constants for PrX, Y compounds are calculated for the first time. The nature of the bonding is also predicted by calculating the distance between the ions with the increasing pressure.