• DocumentCode
    2276306
  • Title

    First Principles Calculations for Valence States of Mn in SrTiO3

  • Author

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

  • Author_Institution
    Taiyo Yuden Co., Ltd., Gunma
  • fYear
    2007
  • fDate
    27-31 May 2007
  • Firstpage
    249
  • Lastpage
    250
  • 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.
  • Keywords
    ab initio calculations; deformation; lattice constants; manganese; paramagnetic resonance; strontium compounds; valence bands; ESR; SrTiO3:Mn2+; first principle calculations; lattice constant; lattice deformation; thermal excitations; tilting modes; valence states; Conductivity; Electrons; Insulation; Lattices; Paramagnetic resonance; Photonic band gap; Physics; Semiconductor device doping; Temperature dependence; Thermal factors;
  • fLanguage
    English
  • Publisher
    ieee
  • Conference_Titel
    Applications of Ferroelectrics, 2007. ISAF 2007. Sixteenth IEEE International Symposium on
  • Conference_Location
    Nara
  • ISSN
    1099-4734
  • Print_ISBN
    978-1-4244-1334-8
  • Electronic_ISBN
    1099-4734
  • Type

    conf

  • DOI
    10.1109/ISAF.2007.4393230
  • Filename
    4393230
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=2276306