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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| Format: | Article |
| Language: | English |
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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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| _version_ | 1850168064338821120 |
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| author | Recep Eryiğit |
| author_facet | Recep Eryiğit |
| author_sort | Recep Eryiğit |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-e642fa05a6fc412a9cf83aa1318d1393 |
| institution | OA Journals |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-e642fa05a6fc412a9cf83aa1318d13932025-08-20T02:21:03ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242014-01-01201410.1155/2014/780245780245First Principles Study of Cerium MonochalcogenidesRecep Eryiğit0Faculty of Engineering, Ankara University, 06100 Ankara, TurkeyA 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.http://dx.doi.org/10.1155/2014/780245 |
| spellingShingle | Recep Eryiğit First Principles Study of Cerium Monochalcogenides Advances in Condensed Matter Physics |
| title | First Principles Study of Cerium Monochalcogenides |
| title_full | First Principles Study of Cerium Monochalcogenides |
| title_fullStr | First Principles Study of Cerium Monochalcogenides |
| title_full_unstemmed | First Principles Study of Cerium Monochalcogenides |
| title_short | First Principles Study of Cerium Monochalcogenides |
| title_sort | first principles study of cerium monochalcogenides |
| url | http://dx.doi.org/10.1155/2014/780245 |
| work_keys_str_mv | AT receperyigit firstprinciplesstudyofceriummonochalcogenides |