TY - JOUR
T1 - Discovering minimum energy pathways via distortion symmetry groups
AU - Munro, Jason M.
AU - Akamatsu, Hirofumi
AU - Padmanabhan, Haricharan
AU - Liu, Vincent S.
AU - Shi, Yin
AU - Chen, Long Qing
AU - Vanleeuwen, Brian K.
AU - Dabo, Ismaila
AU - Gopalan, Venkatraman
N1 - Funding Information:
Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.
Funding Information:
This material is based upon work supported by the National Science Foundation under Grants No. 1807768 and No. 1210588. We acknowledge the support of the Natural Sciences and Engineering Research Council of Canada (NSERC), the NSF-MRSEC Center for Nanoscale Science at the Pennsylvania State University, Grant No. DMR-1420620, the JSPS KAKENHI, Grants No. JP16H06793 and No. JP17K19172, and the Murata Science Foundation. J.M.M. and I.D. also acknowledge partial support from the Soltis faculty support award and the Ralph E. Powe junior faculty award from Oak Ridge Associated Universities. We also appreciate Prof. F. Oba for providing his computational resources.
Publisher Copyright:
© 2018 American Physical Society.
PY - 2018/8/6
Y1 - 2018/8/6
N2 - Physical systems evolve from one state to another along paths of least energy barrier. Without a priori knowledge of the energy landscape, multidimensional search methods aim to find such minimum energy pathways between the initial and final states of a kinetic process. However, in many cases, the user has to repeatedly provide initial guess paths, thus implying that the reliability of the final result is heavily user-dependent. Recently, the idea of "distortion symmetry groups" as a complete description of the symmetry of a path has been introduced. Through this, a new framework is enabled that provides a powerful means of classifying the infinite collection of possible pathways into a finite number of symmetry equivalent subsets, and then exploring each of these subsets systematically using rigorous group theoretical methods. The method, which we name the distortion symmetry method, is shown to lead to the discovery of previously hidden pathways for the case studies of bulk ferroelectric switching and domain wall motion in proper and improper ferroelectrics, as well as in multiferroic switching. These provide novel physical insights into the nucleation of switching pathways at experimentally observed domain walls in Ca3Ti2O7, as well as how polarization switching can proceed without reversing magnetization in BiFeO3. Furthermore, we demonstrate how symmetry-breaking from a highly symmetric pathway can be used to probe the non-Ising (Bloch and Néel) polarization components integral to transient states involved in switching in PbTiO3. The distortion symmetry method is applicable to a wide variety of physical phenomena ranging from structural, electronic and magnetic distortions, diffusion, and phase transitions in materials.
AB - Physical systems evolve from one state to another along paths of least energy barrier. Without a priori knowledge of the energy landscape, multidimensional search methods aim to find such minimum energy pathways between the initial and final states of a kinetic process. However, in many cases, the user has to repeatedly provide initial guess paths, thus implying that the reliability of the final result is heavily user-dependent. Recently, the idea of "distortion symmetry groups" as a complete description of the symmetry of a path has been introduced. Through this, a new framework is enabled that provides a powerful means of classifying the infinite collection of possible pathways into a finite number of symmetry equivalent subsets, and then exploring each of these subsets systematically using rigorous group theoretical methods. The method, which we name the distortion symmetry method, is shown to lead to the discovery of previously hidden pathways for the case studies of bulk ferroelectric switching and domain wall motion in proper and improper ferroelectrics, as well as in multiferroic switching. These provide novel physical insights into the nucleation of switching pathways at experimentally observed domain walls in Ca3Ti2O7, as well as how polarization switching can proceed without reversing magnetization in BiFeO3. Furthermore, we demonstrate how symmetry-breaking from a highly symmetric pathway can be used to probe the non-Ising (Bloch and Néel) polarization components integral to transient states involved in switching in PbTiO3. The distortion symmetry method is applicable to a wide variety of physical phenomena ranging from structural, electronic and magnetic distortions, diffusion, and phase transitions in materials.
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U2 - 10.1103/PhysRevB.98.085107
DO - 10.1103/PhysRevB.98.085107
M3 - Article
AN - SCOPUS:85051470725
SN - 2469-9950
VL - 98
JO - Physical Review B
JF - Physical Review B
IS - 8
M1 - 085107
ER -