Evidence for impurity-induced polar state in Sr(1x)MnxTiO3 from density functional calculations

Result code in IS VaVaI

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Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Evidence for impurity-induced polar state in Sr(1x)MnxTiO3 from density functional calculations

Original language description

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(1x)MnxTiO3 is 5 B/Mn ion, in contrast to Sr(1x)MnxTiO3 whichexhibits the moment of 3 B/Mn.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Review. B

ISSN

1098-0121

e-ISSN

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Volume of the periodical

79

Issue of the periodical within the volume

13

Country of publishing house

US - UNITED STATES

Number of pages

7

Pages from-to

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UT code for WoS article

000268618100038

EID of the result in the Scopus database

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