Unified bonding entropy model to determine magnetic properties in graphene nanoflakes
Chang-Chun He†, Jiarui Zeng, Yu-Jun Zhao, and Xiao-Bao Yang Phys. Rev. B 112, 094404 (2025).
Publications
Bandgap opening induced by electron localization in graphene antidot lattices
Hai-Wei Luo, Chang-Chun He†, Yu-Jun Zhao, Xiao-Bao Yang† J. Chem. Phys. 163,074701 (2025).
Multicomponent altermagnet: A general approach to generating multicomponent structures with two-dimensional altermagnetism
Hongjie Peng, Sike Zeng, Ji-Hai Liao, Chang-Chun He†, Xiao-Bao Yang, and Yu-Jun Zhao Phys. Rev. B 111, 195123 (2025).
A graph-based statistical model for carbon nanostructures
Chang-Chun He*, Shao-Gang Xu*,Jiarui Zeng, Weijie Huang, Yao Yao, Yu-Jun Zhao, Hu Xu, and Xiao-Bao Yang J. Chem. Phys. 162, 154104 (2025).
Entropy-driven electron density and effective model Hamiltonian for boron systems
Chang-Chun He†, Shao-Gang Xu, Yu-Jun Zhao, Hu Xu, and Xiao-Bao Yang Phys. Rev. B 111, 085408 (2025).
The synergistic effect of neutron irradiation on the tensile properties of Fe-0.74 wt.% Ni alloy: A combined study of machine-learning and molecular dynamics
Chang-Chun He, Fen Ren, Xiao-Bao Yang, Guiyi Wu, Shuyan Zhang Phys. Lett. A 527 129992 (2024).
Generalized Octet Rule with Fractional Occupancies for Boron
Shaogang Xu*, Changchun He*, Yujun Zhao, Xiaobao Yang, and Hu Xu. 2024. J. Am. Chem. Soc. 145(45), 25003-25009 (2023).
Influence of element substitution on structural stability and hydrogen storage performance: a theoretical and experimental study on TiCr2-xMnx alloy
Wenbin Jiang*, Changchun He*, Xiaobao Yang, Xuezhang Xiao, Liuzhang Ouyang, Min Zhu Renewable Energy 197, 564-573 (2023).
Multi-peak emission of In2O3 induced by oxygen vacancy aggregation
Yin-Hui Peng*, Chang-Chun He*, Yu-Jun Zhao, Xiao-Bao Yang J. Appl. Phys. 133 075702 (2023).
Five-fold symmetry in Au–Si metallic glass
Chang-Chun He, Shao-Gang Xu, Shao-Bin Qiu, Chao He, Yu-Jun Zhao, Xiao-Bao Yang and Hu Xu Nanoscale 14, 12757-12761 (2022).
Determining ground states of alloys by a symmetry-based classification
Yu-Jie Cen*, Chang-Chun He*, Shao-Bin Qiu, Yu-Jun Zhao, and Xiao-Bao Yang Phys. Rev. Mater. 6, L050801 (2022).
Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR)
Chang-Chun He, Ji-Hai Liao, Shao-Bin Qiu, Yu-Jun Zhao, Xiao-Bao Yang Comput. Mater. Sci. 193, 110386 (2021)
All-boron planar ferromagnetic structures: from clusters to monolayers
Chang-Chun He, Shao-Gang Xu, Yu-Jun Zhao, Hu Xu and Xiao-Bao Yang Nanoscale 13, 9881-9887 (2021).
Atom classification model for total energy evaluation of two-dimensional multicomponent materials
Chang-Chun He, Shao-Bin Qiu, Ju-Song Yu, Ji-Hai Liao, Yu-Jun Zhao, Xiao-Bao Yang J. Phys. Chem. A 124, 22, 4506–4511 (2020)
* Equal authorship † Corresponding author