First-principles phonon calculations of Fe⁴⁺ impurity in SrTiO₃

J Phys Condens Matter. 2012 Mar 14;24(10):104024. doi: 10.1088/0953-8984/24/10/104024. Epub 2012 Feb 21.

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.