AI赋能材料设计与计算

    1）人工智能赋能材料设计

    -人工智能加速材料计算，-生成模型量子材料设计，-大模型与智能体赋能合金设计

    2）量子材料理论计算

    -新型磁性材料理论预测，-材料量子响应理论计算，-材料量子响应模型与算法开发

    3）材料大数据设计

      -材料高通量设计与数据采集，  -材料数据库构建

2021-2025：科睿唯安(Web of Science)高被引学者

2022：国家青年人才计划

2022：国家自然科学基金委青年人才项目，拓扑金属材料的计算设计和物性研究，主持

2023：国家自然科学基金委面上项目，拓扑催化材料的理论设计，52271016，主持

2023：辽宁省兴辽英才计划青年拔尖项目，高性能量子功能材料数据驱动研究, XLYC2203080，主持

2023：沈阳市领军人才C类

2023：中国科学院超算中心“东方之星”青年科学家创新基金，材料物理响应性能数据驱动研究，DFZX202319，主持

2024：中国科学院稳定支持基础研究领域青年团队计划，超大应变陶瓷材料及其机理YSBR-109，参与

2025：中国科学院B类先导专项项目，新型动力考核与评价，XDB1540300, 主持

学生获奖：

师昌绪奖学金：赖俊文（2025，二等奖）

国家奖学金：黄英亮（2024）

中国科学技术大学优秀毕业生：黄英亮（2025）

中国科学技术大学科教融合优秀研究生奖：占洁（2024）

毕业生去向：

黄英亮：重庆市定向选调生

李复磊：沙钢钢铁有限公司  

赖俊文：中国科学院金属研究所

代表性论文(*通讯作者，#共同一作)

1. d-Wave Flat Fermi Surface in Altermagnets Enables Maximum Charge-to-Spin Conversion
Junwen Lai, Tianye Yu, Peitao Liu, Long Liu, Guozhong Xing, Xing-Qiu Chen*, and Yan Sun*
Physical Review Letters 135, 256702 (2025)

2. 1D domino-like phase transformation enables material programming in 2D MoTe₂
Xiangyang Liu, Mingyi Chen, Peitao Liu, Haiyang Niu*, Yan Sun*, and Xing-Qiu Chen
PNAS 123, 27 (2026)

3. Efficient Photocatalytic CO₂ Reduction to C₂₊ Products with Pt_1-xPd_xSn₄ Dirac Nodal Arc Semimetal
Kangwang Wang, Jie Zhan, Jun Liu, Zaichen Xiang, Wanyi Zhang, Lingyong Zeng, Kai Yan*, Yan Sun*, Huixia Luo*

4. Nonlinear Optical Response in Kagome Lattice with Inversion Symmetry Breaking
Xiangyang Liu, Junwen Lai, Jie Zhan, Tianye Yu, Peitao Liu, Seiji Yunoki, Xing-Qiu Chen*, and Yan Sun*
ACS Nano 19, 19018 (2025)

5. Giant anomalous Hall effect in a ferromagnetic kagome-lattice semimetal
E. Liu*, Y. Sun*, N. Kumar, L. Muechler, A. Sun, L. Jiao, S. Yang, D. Liu, A. Liang, Q. Xu, J. Kroder, V. Süß, H. Borrmann, C. Shekhar, Z. Wang, C. Xi, W. Wang, W. Schnelle, S. Wirth, Y. Chen, S. T. B. Goennenwein and C. Felser*
Nat. Phys. 14, 1125 (2018)

6. Weyl nodal ring states and Landau quantization with very large magnetoresistance in square-net magnet EuGa₄
Shiming Lei*, Kevin Allen, Jianwei Huang, Jaime M. Moya, Tsz Chun Wu, Brian Casas, Yichen Zhang, Ji Seop Oh, Makoto Hashimoto, Donghui Lu, Jonathan Denlinger, Chris Jozwiak, Aaron Bostwick, Eli Rotenberg, Luis Balicas, Robert Birgeneau, Matthew S. Foster, Ming Yi, Yan Sun* & Emilia Morosan*
Nat. Commun. 14, 5812 (2023)

7. Giant Anomalous Hall Conductivity in the Itinerant Ferromagnet LaCrSb₃ and the Effect of f-Electrons
Nitesh Kumar, Neetu Lamba, Jacob Gayles, Congcong Le, Praveen Vir, Satya N. Guin, Yan Sun*, Claudia Felser, and Chandra Shekhar*
Adv. Quantum Technol. 4, 2100023 (2021)

8. Strong Intrinsic Spin Hall Effect in the TaAs Family of Weyl Semimetals
Y. Sun, Y. Zhang, C. Felser, and B. Yan*
Phys. Rev. Lett. 117, 146403 (2016)

9. Topological Engineering of Pt-Group-Metal-Based Chiral Crystals toward High-Efficiency Hydrogen Evolution Catalysts
Qun Yang, Guowei Li*, Kaustuv Manna, Fengren Fan, Claudia Felser*, and Yan Sun*
Adv. Mater. 32, 1908518 (2020)

10. Design of High-Efficiency Hydrogen Evolution Catalysts in a Chiral Crystal
Jie Zhan, Yu Cao, Junwen Lai, Jiangxu Li, Hui Ma, Song Li, Peitao Liu, Xing-Qiu Chen*, and Yan Sun*
ACS Catal. 14, 1030 (2024)

11. Switchable Quantized Signal between Longitudinal Conductance and Hall Conductance in Dual Quantum Spin Hall Insulator TaIrTe₄
Junwen Lai, Xiangyang Liu, Jie Zhan, Tianye Yu, Peitao Liu, Xing-Qiu Chen*, and Yan Sun*
Research 7, 0439 (2024)

12. Prediction of the Weyl semimetal in the orthorhombic MoTe₂
Y. Sun, S. Wu, M. N. Ali, C. Felser, and B. Yan*
Phys. Rev. B 92, 161107(R) (2015)

13. Ab initio study of quantized circular photogalvanic effect in chiral multifold semimetals
Congcong Le, Yang Zhang, Claudia Felser, and Yan Sun*
Phys. Rev. B 102, 121111(R) (2020)

14. Giant anomalous Hall and Nernst effect in magnetic cubic Heusler compounds
Jonathan Noky, Yang Zhang, Johannes Gooth, Claudia Felser and Yan Sun*
npj Computational Materials 6, 77 (2020)

15. Prediction of a magnetic Weyl semimetal without spin-orbit coupling and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti₂MnAl
W. Shi, L. Muechler, K. Manna, Y. Zhang, K. Koepernik, R. Car, J. v. d. Brink, C. Felser, and Y. Sun*
Phys. Rev. B 97, 060406(R) (2018)

16. Descriptor for Hydrogen Evolution Catalysts Based on the Bulk Band Structure Effect
Qiunan Xu, Guowei Li, Yang Zhang, Qun Yang, Yan Sun*, and Claudia Felser*
ACS Catalysis 10, 5042 (2020)

17. Dirac Nodal Arc Semimetal PtSn₄: An Ideal Platform for Understanding Surface Properties and Catalysis for Hydrogen Evolution
Guowei Li*, Chenguang Fu, Wujun Shi, Lin Jiao, Jiquan Wu, Qun Yang, Rana Saha, Machteld E. Kamminga, Abhay K. Srivastava, Enke Liu, Aliza N. Yazdani, Nitesh Kumar, Jian Zhang, Graeme R. Blake, Xianjie Liu, Mats Fahlman, Steffen Wirth, Gudrun Auffermann, Johannes Gooth, Stuart Parkin, Vidya Madhavan, Xinliang Feng, Yan Sun*, and Claudia Felser*
Angew. Chem. Int. Ed. 58, 2 (2019)

18. Topological surface Fermi arcs in the magnetic Weyl semimetal Co₃Sn₂S₂
Qiunan Xu, Enke Liu, Wujun Shi, Lukas Muechler, Jacob Gayles, Claudia Felser, and Yan Sun*
Phys. Rev. B 97, 235416 (2018)

19. Characterization of topological band structures away from the Fermi level by the anomalous Nernst effect
Jonathan Noky, Johannes Gooth, Claudia Felser, and Yan Sun*
Phys. Rev. B 98, 241106(R) (2018)

20. Evolution of the Fermi surface of Weyl semimetals in the transition metal pnictide family
Z. K. Liu#, L. X. Yang#, Y. Sun#, T. Zhang, H. Peng, H. F. Yang, C. Chen, Y. Zhang, Y. F. Guo, D. Prabhakaran, M. Schmidt, Z. Hussain, S.-K. Mo, C. Felser, B. Yan and Y. L. Chen*
Nat. Mater. 15, 27 (2016)

21. Weyl semimetal phase in the non-centrosymmetric compound TaAs
L. X. Yang#, Z. K. Liu#, Y. Sun#, H. Peng, H. F. Yang, T. Zhang, B. Zhou, Y. Zhang, Y. F. Guo, M. Rahn, P. Dharmalingam, Z. Hussain, S.–K. Mo, C. Felser, B. Yan and Y. L. Chen*
Nat. Phys. 11, 728 (2015)

22. The Berry phase rectification tensor and the solar rectification vector
Oles Matsyshyn, Urmimala Dey, Inti Sodemann and Yan Sun*
J. Phys. D: Appl. Phys. 54, 404001 (2021)

23. Giant anomalous Nernst signal in the antiferromagnet YbMnBi₂
Yu Pan*, Congcong Le, Bin He, Sarah J. Watzman, Mengyu Yao, Johannes Gooth, Joseph P. Heremans, Yan Sun* and Claudia Felser*
Nat. Mater. 21, 203 (2022)

24. Symmetry-conserving maximally projected Wannier functions
K. Koepernik, O. Janson, Yan Sun, and J. van den Brink
Phys. Rev. B 107, 235135 (2023) 

25. Large Spin Hall Conductivity and Excellent Hydrogen Evolution Reaction Activity in Unconventional PtTe_1.75 Monolayer
Dexi Shao, Junze Deng, Haohao Sheng, Ruihan Zhang, Hongming Weng, Zhong Fang, Xing-Qiu Chen, Yan Sun*, and Zhijun Wang*
Research 6, 0042 (2023)