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Spin-polaron formation and magnetic state diagram in La-doped CaMnO3
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2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, no 22, 220401Article in journal (Refereed) Published
Abstract [en]

LaxCa1-xMnO3 (LCMO) has been studied in the framework of density functional theory (DFT) using Hubbard-U correction. We show that the formation of spin polarons of different configurations is possible in the G-type antiferromagnetic phase. We also show that the spin-polaron (SP) solutions are stabilized due to an interplay of magnetic and lattice effects at lower La concentrations and mostly due to the lattice contribution at larger concentrations. Our results indicate that the development of SPs is unfavorable in the C- and A-type antiferromagnetic phases. The theoretically obtained magnetic state diagram is in good agreement with previously reported experimental results.

Place, publisher, year, edition, pages
American Physical Society, 2017. Vol. 95, no 22, 220401
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-210474DOI: 10.1103/PhysRevB.95.220401ISI: 000402799700002OAI: oai:DiVA.org:kth-210474DiVA: diva2:1120122
Funder
Swedish Research Council, 2014-5993Knut and Alice Wallenberg Foundation, 2013.0020Knut and Alice Wallenberg Foundation, 2012.0031
Note

QC 20170705

Available from: 2017-07-05 Created: 2017-07-05 Last updated: 2017-07-05Bibliographically approved

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Skorodumova, Natalia V.
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Multiscale Materials Modelling
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