SrTiO3中Mn价态的第一性原理计算

2007 Sixteenth IEEE International Symposium on the Applications of Ferroelectrics Pub Date : 2007-05-27 DOI:10.1109/ISAF.2007.4393230

Y. Iwazaki, T. Suzuki, H. Kishi, S. Tsuneyuki

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引用次数: 1

摘要

在第一性原理计算结果的基础上，讨论了掺杂Mn在SrTiO3中的价态变化机理。结果表明，含Mn2+的晶体是通过MnO6八面体的倾斜变形来稳定的，而含Mn4+的晶体则没有这种倾斜变形。Mn的价态与晶格变形密切相关，实验中观察到的Mn在SrTiO3中的价态变化可以用MnO6倾斜模式的热激发来解释。

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First Principles Calculations for Valence States of Mn in SrTiO3

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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2007 Sixteenth IEEE International Symposium on the Applications of Ferroelectrics

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