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
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;
Conference_Titel :
Applications of Ferroelectrics, 2007. ISAF 2007. Sixteenth IEEE International Symposium on
Conference_Location :
Nara
Print_ISBN :
978-1-4244-1334-8
Electronic_ISBN :
1099-4734
DOI :
10.1109/ISAF.2007.4393230
