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First Principles Study of Cerium Monochalcogenides
oleh: Recep Eryiğit
Format: | Article |
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Diterbitkan: | Wiley 2014-01-01 |
Deskripsi
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.