| Autor: |
Blokhin E; Max-Planck Institute for Solid State Research, Stuttgart, Germany. e.blokhin@fkf.mpg.de, Kotomin EA, Maier J |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2012 Mar 14; Vol. 24 (10), pp. 104024. Date of Electronic Publication: 2012 Feb 21. |
| DOI: |
10.1088/0953-8984/24/10/104024 |
| Abstrakt: |
The results of hybrid density functional theory calculations on phonons in Sr(Fe(x)Ti(1-x))O(3) solid solution within the formalism of a linear combination of atomic orbitals are presented. The phonon density of states (DOS) calculated for 6.25% Fe(4+) impurities is reported and defect-induced phonon modes are identified. Based on our calculations and group-theoretical analysis, we suggest for the first time an interpretation of experimentally observed Raman- and IR-active modes. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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