title: First-principles phonon calculations of Fe⁴⁺ impurity in SrTiO₃.
abstract: 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.
authors.affiliation: Max-Planck Institute for Solid State Research, Stuttgart, Germany. e.blokhin@fkf.mpg.de
authors.forename: E
authors.initials: E
authors.lastname: Blokhin
authors.forename: E A
authors.initials: EA
authors.lastname: Kotomin
authors.forename: J
authors.initials: J
authors.lastname: Maier