Published Papers
- Quasiparticle electronic structures and band offsets of the newly emerged two-dimensional materials: MSi2N4 (M=Ti, Zr, Hf, Cr, Mo, W). To be submitted
- Out-of-plane displacement of quantum color centers in monolayer h-BN.. Arxiv
- Qishuo Yang1, Yabei Wu1, Liang Zhu1, Junjie Shan, Gang Wang, Xingxing Li, Erding Zhao, Shaolong Jiang, Xiao-lei Shi, Zhi-gang Chen, Jin Zou, Shi-Jun Liang, Feng Miao, Wenqing Zhang*, and Junhao Lin*
Latent phase transition in two-dimensional PdSe2. (After a long time of hard work!!!)
Physical Review Letters 135, 206102 (2025) (Featured in Physics|Editors’ Suggestion) [pdf version] - Dirui Wu1, Chao Li1, Yabei Wu*, Yanghe Wang, Jinxin Ge, Yihan Lei, Wenqing Zhang, Changjian Li*
Atomic origins of leakage paths in epitaxial Al1-xScxN thin films.
Nano Letters 25, 14371 (2025) [pdf version] - Ying Li, Guangyao Li, Xiaoxin Xu, Xiaofang Peng, Shihua Tan* , Yabei Wu*.
Vacancy order–disorder transition and band convergence in HfRu1.5Sb: A first-principles study
Materials Today Physics 58, 101848 (2025) [pdf version] - Yanxiao Hu, Ye Sheng, Jing Huang, Xiaoxin Xu, Yabei Wu, Caichao Ye, Jiong Yang, Wenqing Zhang*.
Local atomic energy regularization with posterior information optimization in machine-learning interatomic potentials.
Physical Review B 112, 064306 (2025) [pdf version] - Yanxiao Hu, Ye Sheng, Jing Huang, Xiaoxin Xu, Yuyan Yang, Mingqiang Zhang, Yabei Wu, Caichao Ye, Jiong Yang, Wenqing Zhang*.
Global universal scaling and ultrasmall parameterization in machine-learning interatomic potentials with superlinearity
PNAS 122, e2503439122 (2025) [pdf version] - Mingqiang Zhang, Yabei Wu*, Ye Sheng, Jing Huang, Yanxiao Hu, Xuezhi Ke*, Wenqing Zhang*
Interlaced Nanotwinned Diamond and Its Deformation Mechanism under Pure Shear Strain.
Materials Today Physics 52, 101685 (2025) [pdf version] - Ye Sheng1, Yabei Wu1,*, Chang Jiang1, Xiaowen Cui, Yuanqing Mao, Caichao Ye*, Wenqing Zhang*
Interpretable model of dielectric constant for rational design of microwave dielectric materials: A machine learning study.
Journal of Materials Informatics 5, 7 (2025) [Cover] [pdf version] - Ya Yang*, Peiyin Guo, Shiyi Liu, Yabei Wu, Canglong Li, Hailong Yan, Yiming Cao, Yang Lu*, Yangsong Luo*
Toward an understanding of magnetism in the strained 1T-MnCl2: the 90° super-exchange and d-p hybridization
Computational Materials Science 250, 113726 (2025) [pdf version] - Yabei Wu, Peihong Zhang*, Wenqing Zhang*
Advancing first-principles dielectric property prediction of complex microwave materials: An elemental unit-based approach
npj Computational Materials 10, 179 (2024) [pdf version] - Cheng Chen1, Feng-Qi Xu1, Yabei Wu1, Xin-Lin Li, Jie-Long Xu, Bin Zhao, Zhen He, Jiong Yang, Wenqing Zhang, Jian-Wei Liu*.
Manipulating hetero-nanowire films for flexible and multifunctional thermoelectric devices
Advanced Materials 36, 240020 (2024) [pdf version] - Ya Yang*, Yabei Wu, Hailong Yan, Deyang Zhang, Canglong Li, Chen Chen, Jinbing Cheng, Tao Peng, Yang Lu, Yongsong Luo*
An insulating and easy magnetization-plane magnet: the DFT+U and constrained electron population study of 1T-FeCl2.
Computational Materials Science 233, 112752 (2024) [pdf version] - Sitong Liu, Bo Liu*, Meidong Yu, Hanyu Gao, Haipeng Guo, Daguo Jiang, Shenbo Yang, Yufeng Wen*, and Yabei Wu
First principles study of triazine-based covalent organic framework as a high capacity anode material for Na/K-ion batteries.
Physical Chemistry Chemical Physics 26, 1376 (2024) [pdf version] - Zhao Tang, Greis J. Cruz, Fanhao Jia, Yabei Wu, Weiyi Xia, Peihong Zhang*
Stacking up electron-rich and electron-deficient monolayers to achieve extraordinary mid- to far-infrared excitonic absorption: Interlayer excitons in the C3B/C3N bilayer.
Physical Review Applied 19, 044085 (2023) [pdf version] - Fan Zhang, Xueao Li, Yabei Wu, Xiaolong Wang, Jijun Zhao*, and Weiwei Gao*
Giant Dzyaloshinskii-Moriya Interaction in Monolayer CrI3 on Metal Substrates.
Physical Review B 106, L100407 (2022) [pdf version] - Yabei Wu, Zhao Tang, Greis J. Cruz, Ya Yang, Wenqing Zhang, Wei Ren*, and Peihong Zhang*
Exploiting the stereoelectronic effects for selective tuning of band edge states of \alpha-SnO: GW quasiparticle calculations.
Physical Review B 106, 085201 (2022) [pdf version] - Yabei Wu1, Zhao Tang1, Weiyi Xia, Weiwei Gao, Fanhao Jia, Yubo Zhang, Wenguang Zhu, Wenqing Zhang*, and Peihong Zhang*
Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi2N4.
npj Computational Materials 8, 129 (2022) [pdf version] 简报 - Zhao Tang, Greis J. Cruz, Yabei Wu, Weiyi Xia, Fanhao Jia, Wenqing Zhang, and Peihong Zhang*
Giant Narrow-band Optical Absorption and Distinctive Excitonic Structures of Monolayer C3N and C3B.
Physical Review Applied 17, 034068 (2022) [pdf version] - Chen Chen, Junjie Zeng, Yafei Ren, Le Fang, Yabei Wu, Peihong Zhang, Tao Hu, Jian Wang*, Zhenhua Qiao*, and Wei Ren*
In-Plane Magnetization and Quantum Anomalous Hall Effect in BiFeO3/Graphene Superlattice.
Applied Physics Letter 120, 084002 (2022) [pdf version] - Hongliang Yang, Yifan Zhu, Erting Dong, Yabei Wu, Jiong Yang*, and Wenqing Zhang*
Dual adaptive sampling and machine learning interatomic potentials for modeling materials with chemical bond hierarchy.
Physical Review B 104, 094310 (2021) [pdf version] - Weiyi Xia, Weiwei Gao, Gabriel Lopez-Candales, Yabei Wu, Wei Ren, Wenqing Zhang, and Peihong Zhang*
Combined sub-sampling and analytical integration for efficient large-scale GW calculations for 2D systems
npj Computational Materials 6, 118 (2020) [pdf version] - Yabei Wu1, Weiyi Xia1, Yubo Zhang, Wenguang Zhu, Wenqing Zhang*, and Peihong Zhang*
Remarkable Band-Gap Renormalization via Dimensionality of the Layered Material C3B
Physical Review Applied 14, 014073 (2020) [pdf version] - Tao Hu, Guodong Zhao, Heng Gao, Yabei Wu, Jisang Hong, Alessandro Stroppa, and Wei Ren*
Manipulation of valley pseudospin in WSe2/CrI3 heterostructure by the magnetic proximity effect
Physical Review B 101, 125401 (2020) [pdf version] - Le Fang, Chen Chen, Yali Yang, Yabei Wu, Tao Hu, Guo-Dong Zhao, Qiang Zhu, and Wei Ren*
First-principles studies of two-dimensional electron gas at the interface of polar/polar LaAlO3/KNbO3 superlattices
Physical Chemistry Chemical Physics 21, 8046-8053 (2019) [pdf version] - Yujuan Zhang1, Weiyi Xia1, Yabei Wu, and Peihong Zhang*
Prediction of MXene based 2D tunable band gap semiconductors: GW quasiparticle calculations
Nanoscale 11, 3993 (2019) [pdf version] - Chao Liu, Tao Hu, Yabei Wu, Heng Gao, Yali Yang, and Wei Ren*
Two-dimensional selenium allotropes from first principles and swarm intelligence
Journal of Physics: Condensed Matter 31, 235702 (2019) [pdf version] - Yabei Wu1, Weiyi Xia1, Weiwei Gao, Fanhao Jia, Peihong Zhang*, and Wei Ren*
Quasiparticle electronic structure of honeycomb C3N: from monolayer to bulk
2D Materials 6, 015018 (2018) [pdf version] - Weiwei Gao, Weiyi Xia, Yabei Wu, Wei Ren, Xiang Gao, and Peihong Zhang*
Quasiparticle Band Structures of CuCl, CuBr, AgCl, and AgBr: The extreme case
Physical Review B 98, 045108 (2018) [pdf version] - Ya Yang, Jihua Zhang, Shunbo Hu, Yabei Wu, Jincang Zhang, Wei Ren*, and Shixun Cao*
First-principles study of Ga-vacancy induced magnetism in Beta-Ga2O3
Physical Chemistry Chemical Physics 19, 28928 (2017). [pdf version] - Yabei Wu, Weiyi Xia, Weiwei Gao, Wei Ren*, and Peihong Zhang*
Engineering the near-edge electronic structure of SnSe through strains
Physical Review Appllied 8, 034007 (2017). (Editors’ Suggestion) [pdf version] 简报 - Ya Yang, Yabei Wu, Baojuan Kang, Zhenjie Feng, Jincang Zhang, Wei Ren, and Shixun Cao*
Doping induced dimensionality reduction of the magnetic order in DyFe1-xInxO3
Journal of Alloys and Compounds 695, 1699 (2017). [pdf version] - Xiaolong Chen, Lin Wang, Yingying Wu, Heng Gao, Yabei Wu, Guanhua Qin, Zefei Wu, Yu Han, Shuigang Xu, Tianyi Han, Weiguang Ye, Jiangxiazi Lin, Gen Long, Yuheng He, Yuan Cai, Wei Ren, and Ning Wang*
Probing the electronic states and impurity effects in black phosphorus vertical heterostructures
2D Materials 3, 015012 (2016). [pdf version] - Shunbo Hu, Lei Chen, Yabei Wu, Liming Yu, Xinluo Zhao, Shixun Cao, Jincang Zhang, and Wei Ren*
Selected multiferroic perovskite oxides containing rare earth and transition metal elements
Chinese Science Bulletin 59, 5170 (2014). [pdf version]
The superscript 1 indicates co-first authors.
The superscript * indicates corresponding authors.
Presentations
- 2025年中国材料大会，邀请报告+口头报告
- 2024年中国物理学秋季会议，口头报告，2024年10月，海南海口
- 中南林业科技大学邀请报告,2024年7月
- 2024年中国材料大会，特邀报告，2024年8月
- 闽江学院邀请报告,2023年8月
- 复杂氧化物微波介电性质的第一性原理计算：以类钨青铜为例，中国仪表功能材料学会电子元器件关键材料与技术专业委员会第一届青年学者论坛，特邀报告，2023年7月
- Yabei Wu, Weiyi Xia, Weiwei Gao, Fanhao Jia, Wei Ren*, and Peihong Zhang*, Electronic Properties of Monolayer and Bulk C3N: Fully converged GW quasiparticle calculations. American Physics Society March Meeting, 2018. Oral Presentation.
- Yabei Wu, Weiwei Gao, Weiyi Xia, Wei Ren*, and Peihong Zhang*, GW Calculations of Bulk and Few-layer SnO. American Physics Society March Meeting, 2017. Oral Presentation.
- Yabei Wu, Weiwei Gao, Weiyi Xia, Peihong Zhang*, and Wei Ren*, Electronic and structural phase transitions induced by uniaxial strains in monolayer SnSe. American Physics Society March Meeting, 2016. Oral Presentation.