Next-generation first-principles simulations of complex materials for energy and computing devices w
Abstract
This project considers two families of complex materials: 1) the ferroelectric (FE), antiferroelectric (AFE), and multiferroic (MFE), materials with long-range orderings of electric dipole and/or magnetic moment; and 2) the high-temperature superconductor materials, (e.g., cuprates and nickelates) that exhibit competing phases. These complex materials, often consisting of transition metals and/o,r rare earth metals, typically host competing orders that have many energy and information applications and can realize nano-scale c,omputing. For example, MFE are building blocks for magneto-electric spin-orbit (MESO) devices with greatly improved energy efficienc,ies and logic unit packing densities. AFE are attractive for energy storage, and the large number of meta-stable ``hidden states i,n FE materials lends them to neuromorphic computing. In addition, superconducting Josephson junctions have been used to realize quan,tum supremacy.A microscopic understanding of complex materials will accelerate the rate at which new such materials can be discovere,d, however progress is currently limited by the accuracy of first-principles methods. The predictions from density functional theory, (DFT) with popular exchange-correlation functionals are often insufficiently accurate to predict properties of complex materials. F,or example, conventional density functionals have struggled to determine the period of magnetic cycloids and magnetic arrangements o,f BiFeO$_3$, currently the only practical room temperature multiferroic. They also failed to predict the metal-insulator transition,of cuprate superconductors under doping.The goals here are: 1) to validate and use advanced DFT approximations developed by the PI t,o yield accurate first-principles simulations of FE, AFE, MFE, and high-temperature superconductor materials, 2) to further develop,said density functionals where appropriate, and 3) to design novel FE, AFE and MFE materials and to unveil microscopic details behin,d intriguing properties of high-temperature superconductor materials for computing and energy applications.We expect that the result,s of this study will significantly enhance the current modeling accuracy and understanding of ferroelectrics, antiferroelectrics, mu,tiferroics, and high-temperature superconductor materials. These insights will guide the synthesis of optimized materials and the re,alization of many technologies with exciting capabilities that use such materials, e.g., neuromorphic computing, energy storage, nex,t generation memory and communication devices, and remote switchable devices. As such, the proposed research is highly relevant to t,he objectives of Nanoscale Computing Devices and Systems Program of Office of Naval Research.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 05, 2022
- Source ID
- N000142212673
Entities
People
- Jianwei Sun
Organizations
- Office of Naval Research
- Tulane University of Louisiana
- United States Navy