First Principles Study of Cerium Monochalcogenides
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...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2014-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2014/780245 |
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| Summary: | 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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| ISSN: | 1687-8108 1687-8124 |