First Principles Study of Ferroelectricity in Novel Systems
Abstract
Finding new ferroelectrics with superior combinations of parameters such as tunability, switching barrier (coercive field), and polarization magnitude is essential for the next generation applications including, but not limited to, gigahertz frequency communications and Navy SONAR. First principles materials by design approaches have been extremely fruitful at this task. Transition metal oxides with the perovskite and related structures are the mostintensely studied class of ferroelectrics, both for basic science and for applications. Antiperovskites are a structural family of compounds that are similar to perovskites in terms of geometry, but are at a completely different regime in terms of their electronic structure. Thisfirst principles theoretical proposal titled "First Principles Study of Ferroelectricity in Novel Systems" is going to focus on ferroelectricity in antiperovskites and aims to both understand the underlying mechanisms of this phenomenon, and predict new compounds that can be synthesized either in bulk or using layer-by-layer molecular beam epitaxy growth. For this purpose, the expertise of Turan Birol (University of Minnesota) on both standard (Density Functional Theory) and cutting edge (Dynamical Mean Field Theory) first principles methods will be utilized along with symmetry and group theory approaches. The total amounts of funds requested is $409,719, over the course of 3 years (12/01/201911/30/2022).
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- May 08, 2020
- Source ID
- N000142012361
Entities
People
- Turan Birol
Organizations
- Office of Naval Research
- Regents of the University of Minnesota
- United States Navy