Ab initio Design of Noncentrosymmetric Metals: Crystal Engineering in Oxide Heterostructures. f. Research Area 6: Physics
Abstract
At electrostatic equilibrium the net electric field inside a conductor is zero due to charge screening.Thus, free carriers within a metal should prohibit the development of acentricity. For this reason, it is unusual to find metals with a noncentrosymmetric structure (or a subclass of them dubbed polar metals). They are extremely scarce in oxides compounds. Lack of reliable crystal-chemistry guidelines and the limited understanding of the microscopic origin of inversion symmetry-lifting displacements in metals, with nontrivial interactions such as correlation and spin-orbit coupling, presents a serious challenge to their discovery and dynamical control. The main goal of this project is to formulate design strategies for the realization of noncentrosymmetric metals in transition metal oxides and routes to dynamically tune their equilibrium states. To this purpose, it is crucial to understand the driving mechanism behind the ferroelectric-like instability in polar metals. Additional project objectives include to (a)predict new metallic transition metal oxides without inversion symmetry, (b) design new multiferroics materials using polar metals, (c) identify potential applications, and (d) realize and verify the computational models and predictions through experimental collaboration.
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 05, 2022
- Accession Number
- AD1226130
Entities
People
- James M. Rondinelli
Organizations
- Northwestern University