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

Liqin Ke

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

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. Materials Science and Engineering, Arizona State University 2009

M.S. Materials Science and Engineering, Central South University, China, 2003

B.S. Materials Science and Engineering, Central South University, China, 2000

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
Link
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
Link
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
Link
Self-consistently renormalized spin-wave theory of layered ferromagnets on the honeycomb lattice. Phys. Rev. B, 104:064435, 2021 V. V. Mkhitaryan, Liqin Ke
Link
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
Link
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
Link
Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions. Phys. Rev. B, 99:054418, 2019 Liqin Ke
Link
Band-filling effect on magnetic anisotropy using a Green's function method. Phys. Rev. B, 92:014423, 2015 Liqin Ke, Mark van Schilfgaarde
Link

Awards

DOE Early Career Award 2018