Journal
PHYSICAL REVIEW B
Volume 100, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.100.020102
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Funding
- 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
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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.
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