First Principles Study of Cerium Monochalcogenides | Zendy

Recep Eryiğit | Zendy

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First Principles Study of Cerium Monochalcogenides

Author(s) -

Recep Eryiğit

Publication year - 2014

Publication title -

advances in condensed matter physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.314

H-Index - 26

eISSN - 1687-8124

pISSN - 1687-8108

DOI - 10.1155/2014/780245

Subject(s) - cerium , condensed matter physics , chalcogenide , plane wave , phonon , materials science , lattice (music) , magnetic moment , electronic structure , physics , quantum mechanics , metallurgy , acoustics

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

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