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Nature of the octahedral tilting phase transitions in perovskites: A case study of CaMnO3
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, no 2, article id 024108Article in journal (Refereed) Published
Abstract [en]

The temperature-induced antiferrodistortive (AFD) structural phase transitions in CaMnO3, a typical perovskite oxide, are studied using first-principles density functional theory calculations. These transitions are caused by tilting of the MnO6 octahedra that are related to unstable phonon modes in the high-symmetry cubic perovskite phase. Transitions due to octahedral tilting in perovskites normally are believed to fit into the standard soft-mode picture of displacive phase transitions. We calculate phonon-dispersion relations and potential-energy landscapes as functions of the unstable phonon modes and argue based on the results that the phase transitions are better described as being of order-disorder type. This means that the cubic phase emerges as a dynamical average when the system hops between local minima on the potential-energy surface. We then perform ab initio molecular dynamics simulations and find explicit evidence of the order-disorder dynamics in the system. Our conclusions are expected to be valid for other perovskite oxides, and we finally suggest how to predict the nature (displacive or order-disorder) of the AFD phase transitions in any perovskite system.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2018. Vol. 97, no 2, article id 024108
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-144883DOI: 10.1103/PhysRevB.97.024108ISI: 000423118400003OAI: oai:DiVA.org:liu-144883DiVA, id: diva2:1181677
Note

Funding Agencies|Swedish Research Council (VR) [2014-4750]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO-Mat-LiU) [2009 00971]; CeNano at Linkoping University

Available from: 2018-02-09 Created: 2018-02-09 Last updated: 2018-03-09

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