Advancing from phenomenological to predictive theory of ferroelectric oxide solution properties through consideration of domain walls

• DOI: 10.48550/arxiv.2104.12134
• Publication Date: 2021-01-01
• Authors: Atanu Samanta; Suhas Yadav; Or Shafir; Zongquan Gu; Cedric J. G. Meyers; Liyan Wu; Dongfang Chen; Shishir Pandya; R.A. York; Lane W. Martin; Jonathan E. Spanier; Ilya Grinberg
• Keywords: Antiferroelectricity

Prediction of properties from composition is a fundamental goal materials science and can greatly accelerate development functional materials. It particularly relevant for ferroelectric perovskite solid solutions where compositional variation primary tool design. To advance beyond the commonly used Landau-Ginzburg-Devonshire density theory methods that despite their power are not predictive, we elucidate key interactions govern ferroelectrics using 5-atom bulk unit cells non-ground-state defect-like domain walls as simple possible but simpler model systems. We also develop relating at several different length scales provides unified framework prediction ferroelectric, antiferroelectric phase stabilities transition temperature, coercive field polarization composition. The elucidated physically meaningful relationships enable rapid identification promising piezoelectric dielectric