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First-principles study of the lattice dynamical properties of strontium ruthenate

Miao, Naihua, Bristowe, Nicholas C., Xu, Bin, Verstraete, Matthieu J., Ghosez, Philippe (2013) First-principles study of the lattice dynamical properties of strontium ruthenate. Journal of Physics: Condensed Matter, 26 (3). 035401-035413. ISSN 0953-8984. (doi:10.1088/0953-8984/26/3/035401) (KAR id:60257)

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By means of first-principles calculations, various properties of SrRuO3 are investigated, focusing on its lattice dynamical properties. Despite having a Goldschmidt tolerance factor very close to 1, the phonon dispersion curves of the high-temperature cubic phase of SrRuO3 show strong antiferrodistortive instabilities. The energetics of metastable phases with different tilt patterns are discussed, concluding that the coupling of oxygen rotation modes with anti-polar Sr motion plays a key role in stabilizing the Pnma phase with respect to alternative rotation patterns. Our systematic analysis confirms previous expectations and contributes to rationalizing better why many ABO(3) perovskites, including metallic compounds, exhibit an orthorhombic ground state. The zone-center phonon modes of the Pnma phase have been computed, from which we propose partial reassignment of available experimental data. The full dispersion curves have also been obtained, constituting benchmark results for the interpretation of future measurements and providing access to thermodynamical properties.

Item Type: Article
DOI/Identification number: 10.1088/0953-8984/26/3/035401
Uncontrolled keywords: phonon dispersion; strontium ruthenate; mechanical properties; first-principles study; SrRuO
Subjects: Q Science > QC Physics > QC173.45 Condensed Matter
Q Science > QC Physics > QC176 Solid state physics
Q Science > QD Chemistry > QD473 Physical properties in relation to structure
Divisions: Divisions > Division of Natural Sciences > School of Physical Sciences
Depositing User: Nicholas Bristowe
Date Deposited: 21 Feb 2017 14:17 UTC
Last Modified: 16 Feb 2021 13:43 UTC
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