First-principles phonon calculations of Fe4+ impurity in SrTiO3

E. Blokhin; E. A. Kotomin; J. Maier

doi:10.1088/0953-8984/24/10/104024

First-principles phonon calculations of Fe4+ impurity in SrTiO3

E. Blokhin^*
, E. A. Kotomin
, J. Maier

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Max Planck Institute for Solid State Research

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

The results of hybrid density functional theory calculations on phonons in Sr(Fe _xTi _1x)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.

Original language	English
Article number	104024
Journal	Journal of Physics Condensed Matter
Volume	24
Issue number	10
DOIs	https://doi.org/10.1088/0953-8984/24/10/104024
Publication status	Published - 14 Mar 2012

OECD Field of Science

1.3 Physical Sciences

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10.1088/0953-8984/24/10/104024

Cite this

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title = "First-principles phonon calculations of Fe4+ impurity in SrTiO3",

abstract = "The results of hybrid density functional theory calculations on phonons in Sr(Fe xTi 1x)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.",

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AU - Blokhin, E.

AU - Kotomin, E. A.

AU - Maier, J.

PY - 2012/3/14

Y1 - 2012/3/14

N2 - The results of hybrid density functional theory calculations on phonons in Sr(Fe xTi 1x)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.

AB - The results of hybrid density functional theory calculations on phonons in Sr(Fe xTi 1x)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.

UR - https://www.scopus.com/pages/publications/84857417318

U2 - 10.1088/0953-8984/24/10/104024

DO - 10.1088/0953-8984/24/10/104024

M3 - Article

AN - SCOPUS:84857417318

SN - 0953-8984

VL - 24

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 10

M1 - 104024

ER -

First-principles phonon calculations of Fe4+ impurity in SrTiO3

Abstract

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