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Finite-temperature lattice dynamics and superionic transition in ceria from first principles
Linköping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Mat Sci & Engn Dept, Stockholm, Sweden..
Linköping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden..
2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, no 10, article id 104309Article in journal (Refereed) Published
Abstract [en]

Ab initio molecular dynamics (AIMD) in combination with the temperature dependent effective potential (TDEP) method has been used to go beyond the quasiharmonic approximation and study the lattice dynamics in ceria, CeO2, at finite temperature. The results indicate that the previously proposed connection between the B-1u phonon mode turning imaginary and the transition to the superionic phase in fluorite structured materials is an artifact of the failure of the quasiharmonic approximation in describing the lattice dynamics at elevated temperatures. We instead show that, in the TDEP picture, a phonon mode coupling to the E-u mode prevents the B-1u mode from becoming imaginary. We directly observe the superionic transition at high temperatures in our AIMD simulations and find that it is initiated by the formation of oxygen Frenkel pairs (FP). These FP are found to form in a collective process involving simultaneous motion of two oxygen ions.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2018. Vol. 97, no 10, article id 104309
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-350999DOI: 10.1103/PhysRevB.97.104309ISI: 000427982100003OAI: oai:DiVA.org:uu-350999DiVA, id: diva2:1206641
Funder
Swedish Research Council, 2014-4750Swedish Research Council, 2014-5993Available from: 2018-05-17 Created: 2018-05-17 Last updated: 2018-05-17Bibliographically approved

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Skorodumova, Natalia V.

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