{"title":"First Principles Calculations for Valence States of Mn in SrTiO3","authors":"Y. Iwazaki, T. Suzuki, H. Kishi, S. Tsuneyuki","doi":"10.1109/ISAF.2007.4393230","DOIUrl":null,"url":null,"abstract":"The valence change mechanism of doped Mn in SrTiO<sub>3</sub> has been discussed on the basis of the first-principles calculation results. These results show that the crystal with Mn<sup>2+</sup> is stabilized by a peculiar tilting deformation of the MnO<sub>6</sub> octahedron, whereas the crystal with Mn<sup>4+</sup> does not exhibit such tilting. The valence of Mn is closely related to the lattice deformation, and the experimentally observed change in the valence of Mn in SrTiO<sub>3</sub> can be well explained by the thermal excitations of the tilting modes of MnO<sub>6</sub>.","PeriodicalId":321007,"journal":{"name":"2007 Sixteenth IEEE International Symposium on the Applications of Ferroelectrics","volume":"51 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2007-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"2007 Sixteenth IEEE International Symposium on the Applications of Ferroelectrics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/ISAF.2007.4393230","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
Abstract
The valence change mechanism of doped Mn in SrTiO3 has been discussed on the basis of the first-principles calculation results. These results show that the crystal with Mn2+ is stabilized by a peculiar tilting deformation of the MnO6 octahedron, whereas the crystal with Mn4+ does not exhibit such tilting. The valence of Mn is closely related to the lattice deformation, and the experimentally observed change in the valence of Mn in SrTiO3 can be well explained by the thermal excitations of the tilting modes of MnO6.
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