First Principles Study of Flexoelectric Materials
Abstract
First principles computational methods, in particular density functional theory (DFT), have been historically very successful in explaining the physics of ferroelectric and pizeoelectric phenomena; and in predicting new materials with enhanced properties. These approaches provide materials-specific information about a wide range of phenomena, and they continue to provide fruitful input to thesearch of novel systems for applications and for fundamental research. Furthermore, continuous improvements in computational implementations and in understanding condensed matter theory makes it feasible to approach different electronic and mechanical phenomena in crystalline solids every year.Ferroelectricity and piezoelectricity are possibly the two most important polarization-related phenomena for the next generation of applications, including (but not limited to): microelectronics, gigahertz frequency communications, and Navy SONAR. But they are not the only phenomena that are potentially useful in either the short or the long term. The proposed project aims to study a different polarization-related phenomenon that could transform the performance of devices and even open up whole new device concepts. This phenomenon is flexoelectricity, which is the emergence of an electrostatic polarization when a strain gradient or inhomogeneous strain is applied on a material. Flexoelectrics can be used in, for example, nanomechanical generators instead of piezoelectrics, thus expanding the materials search and design space tremendously. While it exists to some extent in every insulator and hence allows a much wider material discovery space than piezoelectricity, flexoelectricity is much less studied becauseit is theoretically complex; and also because it only recently became feasible to perform large-scale computational realistic studies of flexoelectric materials.The work will involve calculations on many ferroelectric and related materials systems, emphasizing oxide and chalcogenideperovskites that were studied (and some were discovered) in the earlier project. The PI (Turan Birol) will use his group s expertise with first principles methods, group theory based symmetry analysis, and crystalline materials to perform the proposed research. The total amount of funds requested is $636,645 over a period of four years from 12/2023 to 11/2027, and it will support a postdoctoral researcher.This abstract is approved for public use.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jan 24, 2024
- Source ID
- N000142412082
Entities
People
- Turan Birol
Organizations
- Office of Naval Research
- Regents of the University of Minnesota
- United States Navy