Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session H71: Poster Session I (2:00pm - 4:00pm)
2:00 PM,
Tuesday, March 16, 2021
Abstract: H71.00310 : A new criterion of accuracy of ab initio calculations of ferroelectrics and reexamination of stain-enhanced ferroelectricity*
(Author Not Attending)
Presenter:
Yukio Watanabe
(Kyushu Univ)
Author:
Yukio Watanabe
(Kyushu Univ)
To find effective XC functionals without error compensation of RT, we propose a new criterion: properties at 0 K by the Ginzburg-Landau (GL) theory, because GL theory is a thermodynamic description of experiments under the same symmetry-constraints as ab initio calculations. This criterion reveals the high accuracy of some XC functionals superior to XC functionals that have been regarded as accurate.
For example, we propose a correct value of ab initio PS under strain-free condition is ~32 μC/cm2 for BaTiO3 instead of conventional 26 μC/cm2 and > 84 μC/cm2 for PbTiO3 instead of conventional 70 μC/cm2. The validity is confirmined by the calculations of strained BaTiO3. In addition, much more enhanced FE by strain than the previous reports is found.
Y. Watanabe, J. Chem. Phys.148, 194702 (2018)
*JSPS KAKENHI No. JP19K21853 is acknowledged.
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