First-principles study of structural, elastic and high-pressure properties of cerium chalcogenides

A theoretical study of structural, elastic and high-pressure properties of cubic CeS, CeSe and CeTe is presented, using the full-potential augmented plane wave method plus local orbitals (FP-APW+lo) as implanted in the WIEN2K code. In this approach, the generalized gradient approximation (GGA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, its pressure derivative and elastic constants for both NaCl- and CsCl-type structures. The pressure transition at which these compounds undergo structural phase transition from NaCl-B1 to CsCl-B2 phases are also calculated.