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Title: Jahn-Teller Effect in the Phonon Properties of Defective SrTiO3 from First Principles

Abstract

Using a hybrid density functional theory method combined with linear combination of atomic orbitals basis set and periodic supercell approach, the atomic, electronic structure, and phonon properties were calculated for SrTiO3 containing either Fe4+ substituting host Ti4+ ions or neutral oxygen vacancies Vo. For both defects, the Jahn–Teller effect occurs, thus reducing the cubic symmetry of a perfect crystal and leading to the appearance of both Raman- and infrared-active vibrational modes. The calculated phonon densities of states and group-theoretical analysis of defect-induced phonon frequencies were used for the interpretation of the relevant experimental data, once defect-induced local modes are identified. The temperature dependence of the Vo formation energy based on the calculated Gibbs free energy was also compared with experiments, and the phonon contribution therein estimated.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1097948
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter, 85(17):174303
Additional Journal Information:
Journal Name: Physical Review. B, Condensed Matter, 85(17):174303
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Evarestov, Robert, Blokhin, Evgeny, Gryaznov, D., Kotomin, Eugene Alexej, Merkle, R., and Maier, Joachim. Jahn-Teller Effect in the Phonon Properties of Defective SrTiO3 from First Principles. United States: N. p., 2012. Web. doi:10.1103/PhysRevB.85.174303.
Evarestov, Robert, Blokhin, Evgeny, Gryaznov, D., Kotomin, Eugene Alexej, Merkle, R., & Maier, Joachim. Jahn-Teller Effect in the Phonon Properties of Defective SrTiO3 from First Principles. United States. https://doi.org/10.1103/PhysRevB.85.174303
Evarestov, Robert, Blokhin, Evgeny, Gryaznov, D., Kotomin, Eugene Alexej, Merkle, R., and Maier, Joachim. 2012. "Jahn-Teller Effect in the Phonon Properties of Defective SrTiO3 from First Principles". United States. https://doi.org/10.1103/PhysRevB.85.174303.
@article{osti_1097948,
title = {Jahn-Teller Effect in the Phonon Properties of Defective SrTiO3 from First Principles},
author = {Evarestov, Robert and Blokhin, Evgeny and Gryaznov, D. and Kotomin, Eugene Alexej and Merkle, R. and Maier, Joachim},
abstractNote = {Using a hybrid density functional theory method combined with linear combination of atomic orbitals basis set and periodic supercell approach, the atomic, electronic structure, and phonon properties were calculated for SrTiO3 containing either Fe4+ substituting host Ti4+ ions or neutral oxygen vacancies Vo. For both defects, the Jahn–Teller effect occurs, thus reducing the cubic symmetry of a perfect crystal and leading to the appearance of both Raman- and infrared-active vibrational modes. The calculated phonon densities of states and group-theoretical analysis of defect-induced phonon frequencies were used for the interpretation of the relevant experimental data, once defect-induced local modes are identified. The temperature dependence of the Vo formation energy based on the calculated Gibbs free energy was also compared with experiments, and the phonon contribution therein estimated.},
doi = {10.1103/PhysRevB.85.174303},
url = {https://www.osti.gov/biblio/1097948}, journal = {Physical Review. B, Condensed Matter, 85(17):174303},
number = ,
volume = ,
place = {United States},
year = {Thu May 17 00:00:00 EDT 2012},
month = {Thu May 17 00:00:00 EDT 2012}
}