2013/07/31 by Naihua Miao, Nicholas C. Bristowe, Nicholas C Bristowe +4
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Electronic and Structural Properties of Oxides #Ferroelectric and Piezoelectric Materials #High-pressure geophysics and materials #cond-mat.mtrl-sci
paper · pdf · doi:10.1088/0953-8984/26/3/035401
published as J. Phys.: Condens. Matter 26 035401(2014) · Also see LabTalk (http://iopscience.iop.org/0953-8984/labtalk-article/55704) and HighLight of 2014 (http://iopscience.iop.org/0953-8984/page/Highlights-of-2014)
openalex publication_date 2013/12/12 · arxiv created 2015/03/06 · arxiv updated 2015/03/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
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 ABO3 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.