| About this Abstract |
| Meeting |
Materials Science & Technology 2020
|
| Symposium
|
Advances in Dielectric Materials and Electronic Devices
|
| Presentation Title |
Chemical and Magnetic Phase Stability in BiXO3 by Density-functional Theory |
| Author(s) |
Michael Walden, Cristian Ciobanu, Geoff Brennecka |
| On-Site Speaker (Planned) |
Michael Walden |
| Abstract Scope |
The bismuth-based perovskites are a class of materials which commonly exhibit stable phases which permit ferroelectricity and exhibit ferromagnetic or antiferromagnetic order. Through the use of epitaxial strain, the ferroic properties of these BiXO3 systems may be enhanced to stabilize a phase with desired multiferroic behavior. Using density-functional theory, we predict the chemical phases which are stabilized in these systems under epitaxial strain. Our results for the BiFeO3 system suggest the stability of a triclinic P1 phase, which is more stable than the previously predicted monoclinic Cm and Cc phases, for lattice mismatches ranging from 3.36 to 4.32 Å. Additionally, we predict the stable magnetic phases of the BiFeO3 and BiCrO3 systems, determining how the magnetic coupling coefficients vary with epitaxial strain. Finally, our work demonstrates the degree to which dielectric permittivity in these systems may be tuned with epitaxial strain. |