Specific features of magnetic and electrical hyperfine interactions in titanates according to ab initio calculations

Specific features of magnetic and electrical hyperfine interactions in titanates according to ab initio calculations

Ab initio calculations of the parameters of magnetic and electrical hyperfine interactions at the nuclei of magnetic ions 47,49 Ti and nonmagnetic ions 139 La and 89 Y have been performed in the model of a periodic crystal and in the cluster model for lanthanum and yttrium titanates. A comparison ha...

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Veröffentlicht in:Physics of metals and metallography 2014-12, Vol.115 (12), p.1194-1199
Hauptverfasser: Agzamova, P. A., Leskova, Yu. V., Petrov, V. P., Chernyshev, V. A., Zakir’yanov, D. O., Nikiforov, A. E.
Format: Artikel
Sprache:eng
Schlagworte:
Approximation
Chemistry and Materials Science
Clusters
Crystal structure
Crystals
Electrical and Magnetic Properties
Materials Science
Mathematical models
Metallic Materials
Metallography
Titanates
Yttrium
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Beschreibung
Zusammenfassung:Ab initio calculations of the parameters of magnetic and electrical hyperfine interactions at the nuclei of magnetic ions 47,49 Ti and nonmagnetic ions 139 La and 89 Y have been performed in the model of a periodic crystal and in the cluster model for lanthanum and yttrium titanates. A comparison has been performed with experimental data and with the results of calculations in the model of crystalline field and with data from calculations in the LDA and LDA + U approximations.
ISSN:0031-918X
1555-6190
DOI:10.1134/S0031918X14120023