First Principles Study of Cerium Monochalcogenides

Abstract EN

A theoretical investigation of structural, magnetic, electronic, and lattice dynamical properties of cerium monochalcogenides using the generalized gradient approximation (GGA) + U within ultrasoft pseudopotentials and a plane-wave basis is presented.

All the calculated quantities, except the local magnetic moments, are found to be in good agreement with the experimental data.

The lattice dynamical results indicate a strong chalcogenide dependence for the anomalous features of the phonon dispersions.