First Principles Study of Cerium Monochalcogenides

Recep Eryiğit
2014 Advances in Condensed Matter Physics  
A theoretical investigation of structural, magnetic, electronic, and lattice dynamical properties of cerium monochalcogenides using the generalized gradient approximation (GGA) +Uwithin 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.
more » ... the phonon dispersions.
doi:10.1155/2014/780245 fatcat:2y4jsznqkfchxer6qiad2k36di