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East Science Hall 4109
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Research and Teaching Interests: Density functional theory, ferroelectrics, charge-ordering systems, computational methods development, machine learning in physics

Office Hours: W 1:00 - 3:00 p.m., and by appointment


  • B.S., University of Science and Technology of China
  • Ph.D., University of Pennsylvania

I received my Ph.D. in theoretical physical chemistry in 2017 from the University of Pennsylvania under the supervision of Professor Andrew Rappe. My research during graduate study spans a wide range, including but not limited to computational methodology development, ultra-fast dynamics in solids, solar cell efficiency in crystal, and mechanochemistry.

After acquiring my Ph. D. degree, I moved to Rutgers, the State University of New Jersey. I worked with Professor Karin Rabe and focused on novel functional materials, especially thin-film ferroelectrics and charge/spin ordering systems. In 2022, I moved to Northeastern University and worked with Professor Qimin Yan on using machine-learning techniques to solve problems in physics. In August 2023, I joined the Department of Physics at UAB as an assistant professor. My current research focuses on developing machine-learning-based computational methods and data-driven approaches for functional materials discovery.

  • Research Interests
    • Developing machine-learning-based computational methods
    • Data-driven approaches for functional materials discovery
  • Recent Courses
    • PH 103: Understand the World through Data
  • Select Publications
    • Y. Qi and A. M. Rappe, “Widespread Negative Longitudinal Piezoelectric Responses in Ferroelectric Crystals with Layered Structures.” Phys. Rev. Lett. 126, 217601 (2021)
    • Y. Qi, S. Singh, C. Lau, F.-T. Huang, X. Xu, F. J. Walker, C. H. Ahn, S.-W. Cheong, and K. M. Rabe, “Stabilization of Competing Ferroelectric Phases of HfO2 under Epitaxial Strain.” Phys. Rev. Lett. 125, 257603 (2020)
    • Y. Qi, S. Liu, A. M. Lindenberg, and A. M. Rappe, “Ultrafast Electric Field Pulse Control of Giant Temperature Change in Ferroelectrics.” Phys. Rev. Lett. 120, 055901 (2018)
    • Y. Qi, J. Yang, and A. M. Rappe, “Theoretical Modeling of Tribochemical Reaction on Pt and Au Contacts: Mechanical Load and Catalysis.” ACS Appl. Mater. Interfaces 8, 7529 (2016)
    • J. Kim*, A. Kumar*, Y. Qi*, H. Takenaka, P. J. Ryan, D. Meyers, J.-W. Kim, A. Fernandez, Z. Tian, A. M. Rappe, J. M. LeBeau, and L. W. Martin, “Coupled polarization and nanodomain evolution underpins large electromechanical responses in relaxors.” Nat. Phys. 18, 1502 (2022) (*co-first author)
    • X. Xu, F.-T. Huang, Y. Qi, S. Singh, K. M. Rabe, D. Obeysekera, J. Yang, M.-W. Chu, and S.-W. Cheong, “Kinetically stabilized ferroelectricity in bulk single-crystalline HfO2: Y.” Nat. Mater. 20, 826 (2021) (Highlighted by the U.S. Department of Energy (DOE), Office of Science)
    • J. Kim*, H. Takenaka*, Y. Qi*, A. R. Damodaran, A. Fernandez, R. Gao, M. R. McCarter, S. Saremi, L. Chung, A. M. Rappe, and L. W. Martin, “Epitaxial strain control of relaxor ferroelectric phase evolution.” Adv. Mater. 31, 1901060 (2019) (*co-first author)
    • A. R. Damodaran, S. Pandya, Y. Qi, S.-L. Hsu, S. Liu, C. Nelson, A. Dasgupta, P. Ercius, C. Ophus, L. R. Dedon, J. C. Agar, H. Lu, J. Zhang, A. M. Minor, A. M. Rappe, and L. W. Martin, “Large polarization gradients and temperature-stable responses in compositionally-graded ferroelectrics.” Nat. Commun. 8, 14961 (2017)
    • E. Meirzadeh, I. Azuri, Y. Qi, D. Ehre, A. M. Rappe, M. Lahav, L. Kronik, and I. Lubomirsky, “Origin and structure of polar domains in doped molecular crystals.” Nat. Commun. 7, 13351 (2016)