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Materials Theory


Advances the understanding of Department of Energy-relevant materials properties, especially strongly correlated materials, to design new materials with complex and emergent functionalities by application and development of theoretical and computational approaches.


To develop detailed, realistic microscopic descriptions and models of energy-relevant materials, including quantum materials, novel magnetic materials, topological and strongly correlated materials, and ferroelectrics, and to employ these in the prediction of new materials and materials classes with unrivalled functionality.

R&D Scope

The Materials Theory Group performs both fundamental and applied research, employing first principles calculations as well as detailed analytic approaches, in support of Department of Energy goals to “lay the foundations for new energy technologies and to advance DOE missions in energy, environment, and national security” by “emphasizing the discovery, design and understanding of new materials”. Our focus is on how materials’ structure dictates properties, stability and functionality, with a keen eye to applying the detailed understanding of a particular material to discovery of new materials classes. Current areas of focus include Quantum Monte Carlo approaches, novel applications of first principles to sparse matter, magnetic and associated quantum materials, potential high-temperature superconductors and associated correlated materials, and in addition the effects of disorder. We collaborate quite actively within the Materials Science and Technology Division, including the Correlated Electrons, Microstructural Evolution and Modeling, Heterostructures and Neutron Scattering groups, and with the world-leading Spallation Neutron Source and High-Flux Isotope Reactor efforts, as well as employing the Oak Ridge Leadership Computing Facility for high-performance computing. There are also strong Group efforts within the ORNL-led Quantum Science Center.

Core Competencies

  • Materials Design and Discovery: The emphasis here is on prediction of new materials and their novel properties, whether ultralow thermal conductivity materials [S. Mukhopadhyay et al, Science 360, 1455 (2018), high temperature superconductors [Y. Zhang et al, Nat. Comm. 15, 2470 (2024).], entropy stabilized oxides [K. Pitike et al, Chem. Mat. 34, 1459 (2022)], or novel insulating topological materials [S. Okamoto et al, Comm. Phys. 5, 198 (2022)].
  • First Principles Calculations of Novel Materials: Here the emphasis is on description of known materials, but with unanticipated novel properties, such as robust antiferromagnetism [D. Parker et al, Phys. Rev. B 105, 174414 (2022);  anisotropic ‘hard’ ferromagnetism [L. Yin et al, Phys. Rev. Appl. 17, 064020 [2022]; or the relationship of stacking faults and topological properties in MnBi2Te4 [J. Ahn et al, J. Phys. Chem. Lett. 14, 9052 (2023].
  • Analytic and Model Hamiltonian Approaches: Here the Group studies novel correlated and quantum materials via analytic and related many-body-physics techniques, examples of Group work including gate-controlled anyon generation and detection [G.B. Halasz, Phys. Rev. Lett. 132, 206501 (2024)]; spin-fluctuation enhancement of the spin Hall effect [S. Okamoto et al, npj Quantum Mat. 9, 29 (2024)], or Majorana states produced by a dice lattice [N. Mohanta et al, Comm. Phys. 6, 240 (2023)]. 

In all these core competencies our emphasis is on accurate, microscopic description of the novel properties of materials of Dept. of Energy interest, whether via first principles or analytic approaches, in order to predict new materials and associated properties. 


Group Leader, Materials Theory
David S. Parker