Novel Functional Materials from First Principles
Abstract
Novel Functional Materials from First PrinciplesAbstract:This proposal describes a first-principles approach to the investigation" of the mechanisms for functional behavior in oxides, chalcogenides and intermetallic compounds, with a focus on the design and disc"overy of materials with functional behavior driven by applied electric fields and stress. Systems of particular interest are piezoel"ectrics, ferroelectrics, antiferroelectrics, andmaterials with electric-field- or stress-controlled magnetic, optical, transport an"d topological properties. The planned projects include (1) identification of new charge-ordered ferroelectrics;(2) identificatio"n of new structure types that exhibit multiple symmetry-lowering instabilities that generate competing low energy phases, and tuning"" of the phase competition by composition, interstitial doping, and epitaxial strain; (3) analysis and modeling of functional behavi""or mediated by nonpolar instabilities, including improper ferroelectricity, enhanced piezoelectricity, and piezochromic and piezocon""ductive responses; and (4) modeling of materials behavior in applied electric fields, including switching of charge-ordered ferroel""ectrics, electric-field-induced transitions in antiferroelectrics, and switching across the metal/polar-insulator phase boundary. In"teraction with experimental groups will be enhanced by the continuing development of ~virtual instrument~ tools that connect first-principles results to experimental measurements.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Sep 01, 2017
- Source ID
- N000141712770
Entities
People
- Karin M. Rabe
Organizations
- Office of Naval Research
- Rutgers University
- United States Navy