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Order-disorder transition in the prototypical antiferroelectric PbZrO3
Soochow Univ, Peoples R China; Univ Arkansas, AR 72701 USA; Univ Arkansas, AR 72701 USA.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Univ Arkansas, AR 72701 USA.
2019 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 100, no 2, article id 020102Article in journal (Refereed) Published
Abstract [en]

The prototypical antiferroelectric PbZrO3 has several unsettled questions, such as the nature of the antiferroelectric transition, a possible intermediate phase, and the microscopic origin of the Pbam ground state. Using first-principles calculations, we show that no phonon becomes truly soft at the cubic-to-Pbam transition temperature, and the order-disorder character of this transition is clearly demonstrated based on molecular dynamics simulations and potential energy surfaces. The out-of-phase octahedral tilting is an important degree of freedom, which can collaborate with other phonon distortions and form a complex energy landscape with multiple minima Candidates of the possible intermediate phase are suggested based on the calculated kinetic barriers between energy minima, and the development of a first-principles-based effective Hamiltonian. The use of this latter scheme further reveals that specific bilinear interactions between local dipoles and octahedral tiltings play a major role in the formation of the Pbam ground state, which contrasts with most of the previous explanations.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2019. Vol. 100, no 2, article id 020102
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-159247DOI: 10.1103/PhysRevB.100.020102ISI: 000476685600001OAI: oai:DiVA.org:liu-159247DiVA, id: diva2:1341166
Note

Funding Agencies|ONR [N00014-17-1-2818]; DARPA under the MATRIX program [HR0011-15-2-0038]; Priority Academic Program Development (PAPD) of Jiangsu Higher Education Institutions; Arkansas High Performance Computer Center at the University of Arkansas; Cloud Pilot project

Available from: 2019-08-07 Created: 2019-08-07 Last updated: 2019-11-15

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