In recent years, the research on quantum materials and the manipulation of corresponding quantum states has become a highly significant field in condensed matter physics. In quantum materials, spin (magnetism) is one of the key factors, often intricately related to microscopic structural parameters of the material. This complex coupling largely determines the microscopic electronic properties and macroscopic magnetism of the system.

Our research group primarily engages in theoretical calculations of quantum magnetic materials, focusing on the microscopic physical mechanisms of quantum magnetic materials and their correlation with macroscopic magnetoelectric effects. By adopting several advanced theoretical computational techniques, such as first-principles calculations, machine learning, and model analysis, we aim to explore spin-related novel quantum states and their effects on macroscopic properties.

We have published over 30 academic papers in journals such as Advanced Materials, Nano Letters, Physical Review B, and Carbon, with more than 2000 citations and an H-index of 21.

Research Fields and Representative Work:

（1）Controling of Magnetic Order in Quantum Functional Materials

• In the area of two-dimensional magnetic materials, we predicted a new stacking structure for bilayer CrI₃, and hence achieving magnetic control by manipulating stacking degrees of freedom and addressing the origin of interlayer antiferromagnetic order in this system (PRB, 2019). This prediction has been validated by several experiments, with over 400 citations, including more than 30 citations in Nature, Science, and their sub-journals. Since publication, this work has been recognized as a highly cited paper annually. Additionally, we proposed a novel magnetoelectronic effect, this effect can significant change the electronic band structure through external magnetic field by controling of magnetization direction (Nano Lett., 2018). Our predicted effect has been confirmed in multiple material systems and has been cited over 190 times.
• In magnetic oxides, we elucidated the single-band electronic structure characteristics of nickelate superconducting oxides, and demonstate the significant charge-transfer energy and unique self-doping effects (PRB, 2019). This was one of the earliest theoretical articles published after the discovery of nickelate superconductors and has since been cited over 130 times. We systematically studied the magnetic properties of this system, and providing a theoretical explanation for the lack of observable macroscopic magnetic moments in experiments (PRB, 2022).

（2）Study Complex Structures and Magnetic Orders in Magnetic Materials with AI Technique

• The microscopic structure in magnetic materials is often extremely complex, leading to even more intricate magnetic structures. Key parameters and macroscopic properties are frequently closely linked to these complex structures, making first-principles calculations challenging for these systems. In recent years, the rise of AI in material simulation has offered a new paradigm for addressing such issues. We employ "AI+Materials" techniques to simulate crystal and magnetic structures in complex magnetic material systems. Through theoretical simulation, we would clarify the transformation processes of structural and magnetic phase transitions, as well as their microscopic physical mechanisms.

We welcome students interested in condensed matter theory, materials computation, and artificial intelligence to apply for master's and doctoral positions, and we also welcome undergraduates to join us for exchanges and learning.