Shixuan Du
B.S., Peking University, 1992
MS. Beijing Normal University, 1999
Ph. D. Beijing Normal University, 2002
Associate Professor, Institute of Physics, 2004-2009
Professor, Institute of Physics, 2009-present
Assemblies mechanism and properties of nano structures on metal or insulator substrates
Theoretical design and assosiated properties investigations on novel low dimensional materials
Theoretical calculations and simulations for low-diemensional systems related devices.
1. Zixuan Wei, Qigang Zhong, Jinbo Pan, FangHan Lim, Lifeng Chi, and Shixuan Du
“Two-Stage Machine Learning Framework for Accurate Discrimination of Isomers and Very-Similar Molecules on Surfaces”
Journal of the American Chemical Society 147, 39, 35232-35243 (2025)
2.Yongqian Zhu, Mingqiang Gu, Yuntian Liu, Xiaobing Chen, Yuhui Li, Shixuan Du, and Qihang Liu
“Sliding Ferroelectric Control of Unconventional Magnetism in Stacked Bilayers”
Phys. Rev. Lett. 135, 056801 (2025).
3. Yongqian Zhu, Jia-Tao Sun , Jinbo Pan, Jun Deng, and Shixuan Du
“Enforced Symmetry Breaking for Anomalous Valley Hall Effect in Two-Dimensional Hexagonal Lattices”
Phys. Rev. Lett. 134, 046403 (2025).
4. Sifan You, Yixuan Gao, Yanning Tang, Chaojie Xu, Jing He, Xuechao Li, Haiming Zhang, Shixuan Du and Lifeng Chi
“Identifying Carbon–Carbon Triple Bonds from Double Bonds via Single-Molecule Conductance”
ACS Nano 19, 4, 4622-4628 (2025).
5. Peixuan Li, Lei Gao, Lei Tao, Jinbo Pan, Fang Han Lim, Yan-Fang Zhang, and Shixuan Du
“Semiconducting Scandium/Yttrium Chalcohalides: Promising Visible-Light-Driven Photocatalysts for Overall Water Splitting”
ACS Catal. 15, 4533 (2025).
6. Jingyu Yang, Jinbo Pan, Shixuan Du
“Understanding Surface/Interface-Induced Chemical and Physical Properties at Atomic Level by First Principles Investigations”
WIREs Comput Mol Sci. 15, e70030 (2025).
7. Yuhui Li, Guolin Wan, Yongqian Zhu, Jingyu Yang, Yan-Fang Zhang, Jinbo Pan & Shixuan Du
“High-throughput screening and machine learning classification of van der Waals dielectrics for 2D nanoelectronics”
Nature Communications, 15, 9527 (2024).
8. Jingyu Yang, Jinbo Pan, Jun Deng, Yan-Fang Zhang, Yuhui Li, Yongqian Zhu, Guolin Wan, and Shixuan Du
“Vacancy-Induced Anionic Electrons in Single-Metal Oxides and Their Possible Applications in Ammonia Synthesis”
Journal of the American Chemical Society 146, 21160−21167 (2024).
9. Yan-Fang Zhang, Hao Guo, Yongqian Zhu, Shunuo Song, Xudan Zhang, Wanhao Luo, Yu-Yang Zhang, Shixuan Du
“Emerging Multifunctionality in 2D Ferroelectrics: ATheoretical Review of the Interplay With Magnetics,Valleytronics, Mechanics, and Optics”
Advanced Functional Materials, 2410240 (2024).
10. Jinbo Pan, Yan-Fang Zhang, Yu-Yang Zhang, and Shixuan Du
“Engineering Two-Dimensional Magnetic Heterostructures: A Theoretical Perspective”
Nano Lett. 24, 47, 14909-14923 (2024).
11.Xudan Zhang, Guolin Wan, Jie Zhang, Yan-Fang Zhang, Jinbo Pan, and Shixuan Du
“Eliminating Skyrmion Hall Effect in Ferromagnetic Skyrmions”
Nano Lett. 2024, 24, 10796−10804 (2024).
12. Peixuan Li, Lei Tao, Xin Jin, Guolin Wan, Jie Zhang, Yan-Fang Zhang, Jia-Tao Sun, Jinbo Pan, and Shixuan Du
“Nonvolatile Multistate Manipulation of Topological Magnetism in Monolayer CrI3 through Quadruple-Well Ferroelectric Materials”
Nano Lett. 24, 2345-2351 (2024).
13. Yuan Wang, Lei Tao, Roger Guzman, Qing Luo, Wu Zhou, Yang Yang, Yingfen Wei, Yu Liu, Pengfei Jiang, Yuting Chen, Shuxian Lv, Yaxin Ding, Wei Wei, Tiancheng Gong, Yan Wang, Qi Liu, Shixuan Du, Ming Liu
“A stable rhombohedral phase in ferroelectric Hf(Zr)1+xO2 capacitor with ultralow coercive field”
Science 381 558-563 (2023).
14. J Yang, J Deng, J Pan, Y Zhu, YF Zhang, Y Li, JT Sun, S Du
“1D Van der Waals Polymers with Nonlinear Optical Performance Approaching Theoretical Upper Limit”
Advanced Functional Materials, 2305731 (2023).
15. Jun Deng, Jinbo Pan, Yan-Fang Zhang, and Shixuan Du
“Database Construction of Two-Dimensional Charged Building Blocks for Functional-Oriented Material Design”
Nano Lett. 23, 4634 (2023).
16. Yuhui Li, Jun Deng, Yan-Fang Zhang, Xin Jin, Wen-Han Dong, Jia-Tao Sun, Jinbo Pan and Shixuan Du
“Nonvolatile electrical control of spin polarization in the 2D bipolar magnetic semiconductor VSeF”
npj Computational Materials 9, 50 (2023).
17. Sun Jiaqiang, Tao Lei, Ye Chenliang, Wang Yu, Meng Ge, Lei Hengyuan, Zheng Shenke, Xing Chuang, Tao Xin, Wu Pengfei, Chen Jiangang, Du Shixuan, Wang Dingsheng, Li Yadong
“MOF-Derived Ru1Zr1/Co Dual-Atomic-Site Catalyst with Promoted Performance for Fischer–Tropsch Synthesis”
Journal of the American Chemical Society 145, 13, 7113-7122, (2023).