First-principles phonon calculations of Fe4+impurity in SrTiO3

6533b7defe1ef96bd1275c33

RESEARCH PRODUCT

First-principles phonon calculations of Fe4+impurity in SrTiO3

Eugene A. Kotomin Eugene A. Kotomin Joachim Maier Evgeny Blokhin

subject

Condensed matter physics Phonon Chemistry Phonon density of states Condensed Matter Physics Formalism (philosophy of mathematics)symbols.namesake Impurity Linear combination of atomic orbitals Condensed Matter::Superconductivity symbols General Materials Science Density functional theory Raman spectroscopy Solid solution

description

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.

year	journal	country	edition	language
2012-02-21	Journal of Physics: Condensed Matter

https://doi.org/10.1088/0953-8984/24/10/104024

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