This title appears in the Scientific Report :
2012
Please use the identifier:
http://hdl.handle.net/2128/10854 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.85.104109 in citations.
First-principles prediction of oxygen octahedral rotations in perovskite-structure EuTiO3
First-principles prediction of oxygen octahedral rotations in perovskite-structure EuTiO3
We present a systematic first-principles study of the structural and vibrational properties of perovskite-structure EuTiO3. Our calculated phonon spectrum of the high-symmetry cubic structural prototype shows strong M-and R-point instabilities, indicating a tendency to symmetry-lowering structural d...
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Personal Name(s): | Rushchanskii, K. Z. |
---|---|
Spaldin, N.A. / Lezaic, M. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 85 85 (2012 2012) 10 10, S. 104109 104109 |
Imprint: |
College Park, Md.
APS
2012
|
Physical Description: |
104109 |
DOI: |
10.1103/PhysRevB.85.104109 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
85 |
Subject (ZB): | |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.85.104109 in citations.
We present a systematic first-principles study of the structural and vibrational properties of perovskite-structure EuTiO3. Our calculated phonon spectrum of the high-symmetry cubic structural prototype shows strong M-and R-point instabilities, indicating a tendency to symmetry-lowering structural deformations composed of rotations and tilts of the oxygen octahedra. Subsequent explicit study of 14 different octahedral tilt-patterns showed that the I4/mcm, Imma, and R (3) over barc structures, all with antiferrodistortive rotations of the octahedra, have significantly lower total energy than the prototype Pm (3) over barm structure. We discuss the dynamical stability of these structures, and the influence of the antiferrodistortive structural distortions on the vibrational, optical, and magnetic properties of EuTiO3, in the context of recent unexplained experimental observations. |