Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session W71: Theoretical and Computational Modeling of Ferroelectrics and Multiferroics
3:00 PM–6:00 PM,
Thursday, March 17, 2022
Room: Hyatt Regency Hotel -Jackson Park C
Sponsoring Unit: DMP
Chair: Zahra Hooshmand Gharehbagh, University of Texas El Paso
Abstract: W71.00005 : Chemically decomposed elastic properties from first principles: The elastic anomaly in PbTiO3*
4:12 PM–4:24 PM
Guru S Khalsa
Guru S Khalsa
Ethan T Ritz
(University of Minnesota)
Robert A Distasio
Nicole A Benedek
In this work, we use a newly developed first-principles-based energy partitioning procedure to show that the microscopic origin of the elastic anomaly in PbTiO3 is a competition between the ionic lattice response and collective electronic interactions, and is surprisingly dominated by the Pb-O bond, rather than the Ti-O bond. Our insights into the chemical origin of the elastic anomaly further position PbTiO3 as a key material for the study of functionally important competing collective behavior and phase transitions.
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2) Y. Duan, et al. J. Phys. Condens. Matter 20, 17 (2008).
3) H. Sharma, et al. PRB 90, 214102 (2014).
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