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Evidence for impurity-induced polar state in Sr.sub.(1−x)./sub.Mn.sub.x./sub.TiO.sub.3./sub. from density functional calculations
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SYSNO ASEP 0331831 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Evidence for impurity-induced polar state in Sr(1−x)MnxTiO3 from density functional calculations Title Důkaz příměsově indukovaného polárního stavu v Sr(1−x)MnxTiO3 výpočtem v modelu funkcionálu hustoty Author(s) Kondakova, I.V. (UA)
Kuzian, R. O. (UA)
Raymond, L. (FR)
Hayn, R. (FR)
Laguta, Valentyn (FZU-D) RID, ORCIDNumber of authors 5 Source Title Physical Review. B - ISSN 1098-0121
Roč. 79, č. 13 (2009), 134117/1-134117/7Number of pages 7 s. Language eng - English Country US - United States Keywords magnetoelectric ; DFT calculations ; dipole defect Subject RIV BM - Solid Matter Physics ; Magnetism CEZ AV0Z10100521 - FZU-D (2005-2011) UT WOS 000268618100038 DOI 10.1103/PhysRevB.79.134117 Annotation Density functional calculations for 40- and 90-atom supercells of SrTiO3 doped by manganese have been performed by using the all-electron, full-potential local-orbital scheme. It is shown that Mn ion substituting for Sr occupies the off-central position. The ions of the host lattice also change their equilibrium positions when the material is doped, and the ground-state structure becomes polar. The calculated spontaneous magnetic moment of Sr(1−x)MnxTiO3 is 5 B/Mn ion, in contrast to Sr(1−x)MnxTiO3 which exhibits the moment of 3 B/Mn. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2010
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