The Library
Hybrid local-order mechanism for inversion symmetry breaking
Tools
Wolpert, Emma H., Overy, Alistair R., Thygesen, Peter M. M., Simonov, Arkadiy, Senn, Mark S. and Goodwin, Andrew L. (2018) Hybrid local-order mechanism for inversion symmetry breaking. Physical Review B (Condensed Matter and Materials Physics), 97 (13). 134106 . doi:10.1103/PhysRevB.97.134106 ISSN 1098-0121.
|
PDF
WRAP-hybrid-local-order-mechanism-inversion-symmetry-breaking-Senn-2018.pdf - Accepted Version - Requires a PDF viewer. Download (2637Kb) | Preview |
Official URL: http://dx.doi.org/10.1103/PhysRevB.97.134106
Abstract
Using classical Monte Carlo simulations, we study a simple statistical mechanical model of relevance to the emergence of polarization from local displacements on the square and cubic lattices. Our model contains two key ingredients: a Kitaev-like orientation-dependent interaction between nearest neighbors and a steric term that acts between next-nearest neighbors. Taken by themselves, each of these two ingredients is incapable of driving long-range symmetry breaking, despite the presence of a broad feature in the corresponding heat-capacity functions. Instead, each component results in a “hidden” transition on cooling to a manifold of degenerate states; the two manifolds are different in the sense that they reflect distinct types of local order. Remarkably, their intersection, i.e., the ground state when both interaction terms are included in the Hamiltonian, supports a spontaneous polarization. In this way, our study demonstrates how local-order mechanisms might be combined to break global inversion symmetry in a manner conceptually similar to that operating in the “hybrid” improper ferroelectrics. We discuss the relevance of our analysis to the emergence of spontaneous polarization in well-studied ferroelectrics such as BaTiO3 and KNbO3.
Item Type: | Journal Article | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Subjects: | Q Science > QC Physics | ||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||||
Library of Congress Subject Headings (LCSH): | Ferroelectricity, Monte Carlo method -- Simulation methods | ||||||||||||
Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||||||||
Publisher: | American Physical Society | ||||||||||||
ISSN: | 1098-0121 | ||||||||||||
Official Date: | 1 April 2018 | ||||||||||||
Dates: |
|
||||||||||||
Volume: | 97 | ||||||||||||
Number: | 13 | ||||||||||||
Article Number: | 134106 | ||||||||||||
DOI: | 10.1103/PhysRevB.97.134106 | ||||||||||||
Status: | Peer Reviewed | ||||||||||||
Publication Status: | Published | ||||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||||
Date of first compliant deposit: | 18 May 2018 | ||||||||||||
Date of first compliant Open Access: | 18 May 2018 | ||||||||||||
RIOXX Funder/Project Grant: |
|
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |
Downloads
Downloads per month over past year