Contact
Office
(434) 243-6688
Location
Wilsdorf Hall, Room 322
395 McCormick Rd.
Charlottesville, VA 22904

Liqin Ke

Associate Professor, Materials Science and Engineering Associate Professor, Physics, by courtesy
Contact
Office
(434) 243-6688
Location
Wilsdorf Hall, Room 322
395 McCormick Rd.
Charlottesville, VA 22904
Google Scholar

About

Liqin Ke is an Associate Professor in the Department of Materials Science and Engineering. His research lies at the intersection of computational materials science and condensed matter physics, with a focus on developing and applying electronic structure methods to understand and predict the electrical, magnetic, and optical properties of materials. 
Prior to joining UVA in 2025, Ke was a scientist, principal investigator, and group leader at Ames National Laboratory. His work spans both fundamental research and applied projects that address real-world technological challenges. His research encompasses diverse materials, including quantum materials like 2D van der Waals and magnetic topological materials, as well as permanent magnets with and without critical rare-earth elements. 

Education

Ph.D. Arizona State University

M.S. Central South University, China

B.S. Central South University, China

Research Interests

Computational Materials Science
Quantum Materials
Critical Materials
Rare-earth Physics
Magnetism
Electronic Structures

Selected Publications

Importance of enforcing Hund’s rules in density functional theory calculations of rare earth magnetocrystalline anisotropy, npj Computational Materials, 11(1):168 (2025) Y. Lee, Z. Ning, R. Flint, R. J. McQueeney, I. I. Mazin, Liqin Ke
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Topological Defect Mediated Helical Phase Reorientation by Uniaxial Stress. Phys. Rev. Lett., 134:136704 (2025) Tae-Hoon Kim, Haijun Zhao, Brandt A. Jensen, Liqin Ke, Lin Zhou
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Interplay between magnetism and band topology in the kagome magnets RMn6Sn6. Phys. Rev. B, 108:045132, (2023) (Editors' Suggestion) Y. Lee, R. Skomski, X. Wang, P. P. Orth, Y. Ren, Byungkyun Kang, A. K. Pathak, A. Kutepov, B. N. Harmon, R. J. McQueeney, I. I. Mazin, Liqin Ke
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Self-consistently renormalized spin-wave theory of layered ferromagnets on the honeycomb lattice. Phys. Rev. B, 104:064435 (2021) V. V. Mkhitaryan, Liqin Ke
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Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials. npj Computational Materials, 7(4):1--8 (2021) Liqin Ke, Mikhail I Katsnelson
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Role of nonlocality in exchange correlation for magnetic two-dimensional van der Waals materials. Phys. Rev. B: Rapid communication, 101:241409 (2020) Y. Lee, Takao Kotani, Liqin Ke
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Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions. Phys. Rev. B, 99:054418 (2019) Liqin Ke
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Band-filling effect on magnetic anisotropy using a Green's function method. Phys. Rev. B, 92:014423 (2015) Liqin Ke, Mark van Schilfgaarde
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Courses Taught

Materials for Electronic, Magnetic, and Optical Applications (MSE 3670) Fall
Magnetism and Magnetic Materials (MSE 6140) Spring

Awards

DOE Early Career Award 2018

Featured Grants & Projects

Rare-earth Genome for Quantum Materials U.S. Department of Energy (DOE), Basic Energy Science (BES) The Rare-Earth Genome project seeks to establish a fundamental and predictive understanding of how localized 4f electrons interact with their crystalline and electronic environments to produce emergent behavior in rare-earth quantum materials. Using advanced electronic-structure theory and model development, the project aims to identify transferable physical principles connecting atomic-scale interactions with collective quantum phenomena.
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Needles in Materials Haystack (NeedMatH): Physics-Guided Discovery of Powerful Rare-Earth Magnets U.S. Department of Energy (DOE), Advanced Research Projects Agency–Energy (ARPA-E) The University of Virginia is developing rare-earth, permanent magnets with significantly improved magnetic strength through a physics-guided approach that integrates advanced magnetism modeling, artificial intelligence for generating new structures, and high-throughput experimental testing. This physics-guided framework combines computational predictions with rapid synthesis and characterization to identify promising compositions with enhanced magnetic performance. The project features a unique iterative theory-experiment feedback loop, incorporating multiscale characterization to explore a vast and previously inaccessible design space.
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