Theoretical investigation EuTiO3 in three structures; optical, electrical and magnetic properties
Abstract We present a systematic first-principles study of the structural, magnetic and optical properties of perovskite-structure EuTiO3. This compound exists in different structures: cubic, tetragonal and presents multiferroic properties. Comparing the formation energy between tetragonal and cubic structures, the system has a tendency to symmetry lowering structural deformations composed of rotations of the oxygen octahedra, especially the I4/mcm phase is the most stable structure. Our calculations of the high symmetry cubic structural prototype show an antiferromagnetic order type G. We discuss the dynamical stability of Pm-3m, P4mm and I4-mcm structures, and the influence of some parameters on the magnetic coupling and the electrical polarization.
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Sociedad Mexicana de Física
2018
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oai:scielo:S0035-001X20180006005532019-11-20Theoretical investigation EuTiO3 in three structures; optical, electrical and magnetic propertiesZaari,H.Azahaf,C.Lakouari,N.Benyoussef,A.EZ-Zahraouy,H.El Kenz,A. Multiferroic order magnetic coupling polarization Wien2K 71.20.-b 75.25.-j 71.15.Mb Abstract We present a systematic first-principles study of the structural, magnetic and optical properties of perovskite-structure EuTiO3. This compound exists in different structures: cubic, tetragonal and presents multiferroic properties. Comparing the formation energy between tetragonal and cubic structures, the system has a tendency to symmetry lowering structural deformations composed of rotations of the oxygen octahedra, especially the I4/mcm phase is the most stable structure. Our calculations of the high symmetry cubic structural prototype show an antiferromagnetic order type G. We discuss the dynamical stability of Pm-3m, P4mm and I4-mcm structures, and the influence of some parameters on the magnetic coupling and the electrical polarization.info:eu-repo/semantics/openAccessSociedad Mexicana de FísicaRevista mexicana de física v.64 n.6 20182018-12-01info:eu-repo/semantics/articletext/htmlhttp://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S0035-001X2018000600553en10.31349/revmexfis.64.553 |
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| author |
Zaari,H. Azahaf,C. Lakouari,N. Benyoussef,A. EZ-Zahraouy,H. El Kenz,A. |
| spellingShingle |
Zaari,H. Azahaf,C. Lakouari,N. Benyoussef,A. EZ-Zahraouy,H. El Kenz,A. Theoretical investigation EuTiO3 in three structures; optical, electrical and magnetic properties |
| author_facet |
Zaari,H. Azahaf,C. Lakouari,N. Benyoussef,A. EZ-Zahraouy,H. El Kenz,A. |
| author_sort |
Zaari,H. |
| title |
Theoretical investigation EuTiO3 in three structures; optical, electrical and magnetic properties |
| title_short |
Theoretical investigation EuTiO3 in three structures; optical, electrical and magnetic properties |
| title_full |
Theoretical investigation EuTiO3 in three structures; optical, electrical and magnetic properties |
| title_fullStr |
Theoretical investigation EuTiO3 in three structures; optical, electrical and magnetic properties |
| title_full_unstemmed |
Theoretical investigation EuTiO3 in three structures; optical, electrical and magnetic properties |
| title_sort |
theoretical investigation eutio3 in three structures; optical, electrical and magnetic properties |
| description |
Abstract We present a systematic first-principles study of the structural, magnetic and optical properties of perovskite-structure EuTiO3. This compound exists in different structures: cubic, tetragonal and presents multiferroic properties. Comparing the formation energy between tetragonal and cubic structures, the system has a tendency to symmetry lowering structural deformations composed of rotations of the oxygen octahedra, especially the I4/mcm phase is the most stable structure. Our calculations of the high symmetry cubic structural prototype show an antiferromagnetic order type G. We discuss the dynamical stability of Pm-3m, P4mm and I4-mcm structures, and the influence of some parameters on the magnetic coupling and the electrical polarization. |
| publisher |
Sociedad Mexicana de Física |
| publishDate |
2018 |
| url |
http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S0035-001X2018000600553 |
| work_keys_str_mv |
AT zaarih theoreticalinvestigationeutio3inthreestructuresopticalelectricalandmagneticproperties AT azahafc theoreticalinvestigationeutio3inthreestructuresopticalelectricalandmagneticproperties AT lakouarin theoreticalinvestigationeutio3inthreestructuresopticalelectricalandmagneticproperties AT benyoussefa theoreticalinvestigationeutio3inthreestructuresopticalelectricalandmagneticproperties AT ezzahraouyh theoreticalinvestigationeutio3inthreestructuresopticalelectricalandmagneticproperties AT elkenza theoreticalinvestigationeutio3inthreestructuresopticalelectricalandmagneticproperties |
| _version_ |
1756220022489874433 |