High-Throughput Calculations of Two-Dimensional Auxetic $M_4X_8$ ($M$ = Transition Metals, $X$ = Halogens) with Magnetism, Electrocatalysis, and Alkali Metal Battery Applications, Haidi Wang, Wei Lin, Weiduo Zhu, Xiaofeng Liu, Journal of Materials Chemistry A, 2025.
High-throughput screening of ferrimagnetic semiconductors with ultrahigh Néel temperature, Haidi Wang, Qingqing Feng, Shuo Li, Xingxing Li, et al., Matter, 2025.
dpdata: A Scalable Python Toolkit for Atomistic Machine Learning Data Sets, Xingliang Peng, Fengbo Yuan, Duo Zhang, Yingze Wang, Haidi Wang (co-author), et al., Journal of Chemical Information and Modeling, 65(22): 12155-12160, 2025.
Atomic-Scale Origins and Shielding-Corrected Dipole Predictions of Surface Electrostatic Potential Difference in Metal-TMDC Contacts, Xiao Tang, Yahui Zheng, Haidi Wang, et al., The Journal of Physical Chemistry Letters, 16: 5122-5130, 2025.
Designing Chiral Organometallic Nanosheets with Room-Temperature Multiferroicity and Topological Nodes, Jing Zhao, Haidi Wang (contrib), Xingxing Li, et al., Nano Letters, 25(4): 1480-1486, 2025.
Carrier-Induced Room-Temperature Half-Metallicity in an Exfoliable Two-Dimensional Cr(TCNB)2 Metal–Organic Framework, Haifeng Lv, Daoxiong Wu, Haidi Wang (contrib), et al., The Journal of Physical Chemistry Letters, 16(1): 378-383, 2025.
A Route to Two-Dimensional Room-Temperature Organometallic Multiferroics: The Marriage of d–p Spin Coupling and Structural Inversion Symmetry Breaking, Xiaofeng Liu, Haidi Wang, Zhao Chen, Weiduo Zhu, Zhongjun Li, et al., Nano Letters, 24(11): 3462-3469, 2024.
Enhanced Direct Exchange Interaction and Hybridization by Single-Atom Linkers for High Curie Temperature and Superior Visible-Light Harvesting in $Cr_3(CN_3)_2$, Xiaofeng Liu, Haidi Wang, Zhao Chen, Weiduo Zhu, Zhongjun Li, Nano Letters, 24(1): 35-42, 2024.
2023
mech2d: An Efficient Tool for High-Throughput Calculation of Mechanical Properties for Two-Dimensional Materials, Haidi Wang, Tao Li, Xiaofeng Liu, Weiduo Zhu, Zhao Chen, Zhongjun Li, Jinlong Yang, Molecules, 28(11): 4337, 2023.
High out-of-plane negative Poisson’s ratios and strong light harvesting in two-dimensional $SiS_2$ and its derivatives, Haidi Wang, Tao Li, Zhao Chen, Weiduo Zhu, Wei Lin, Huimiao Wang, Xiaofeng Liu, Zhongjun Li, Nanoscale, 15: 11516-11524, 2023.
Large tunneling magnetoresistance in spin-filtering $1T-MnSe_2/h-BN$ van der Waals magnetic tunnel junction, Zhao Chen, Xiaofeng Liu, Xingxing Li, Haidi Wang, et al., Nanoscale, 15: 10427-10435, 2023.
Resolving Interface Barrier Deviation from the Schottky–Mott Rule: A Mitigation Strategy via Engineering $MoS_2$–Metal van der Waals Contact, Zhongjun Li, Yahui Zheng, Guojun Li, Haidi Wang, et al., The Journal of Physical Chemistry Letters, 14: 2855-2864, 2023.
DeePMD-kit v2: A software package for deep potential models, Jinzhe Zeng, Duo Zhang, Haidi Wang (co-author), et al., The Journal of Chemical Physics, 159(5): 054801, 2023.
2022
High-Throughput Computational Screening for Bipolar Magnetic Semiconductors, Haidi Wang, Qingqing Feng, Xingxing Li, Jinlong Yang, Research, 2022: 9819712, 2022.
Penta-$CN_2$ revisited: Superior stability, synthesis condition exploration, negative Poisson’s ratio and quasi-flat bands, Haidi Wang, Zhao Chen, Zhao Liu, Applied Surface Science, 585: 152536, 2022.
Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles, Xiaoning Wang, Haidi Wang, Qiquan Luo, Jinlong Yang, The Journal of Chemical Physics, 157(7): 074304, 2022.
Anharmonic Raman spectra simulation of crystals from deep neural networks, Honghui Shang, Haidi Wang, Physical Review B, 106(17): 174301, 2022.
2021
Designing Two-Dimensional Versatile Room-Temperature Ferromagnets via Assembling Large-Scale Magnetic Quantum Dots, Haidi Wang, Xingxing Li, et al., Nano Letters, 21(22): 9603-9610, 2021.
Two-Dimensional Auxetic $GeSe_2$ Material with Ferroelasticity and Flexoelectricity, Zhao Chen, ZhongJun Li, Haidi Wang, The Journal of Physical Chemistry C, 125(37): 20625-20632, 2021.
Substantial and stable magnetoresistance and spin conductance in phosphorene-based spintronic devices with Co electrodes, Zhao Chen, Haidi Wang, ZhongJun Li, et al., Physical Chemistry Chemical Physics, 23(16): 9845-9853, 2021.
Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds, Tongqi Wen, MJ Kramer, Haidi Wang, et al., Physical Review Materials, 5(11): 114408, 2021.
2020
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, Weinan E, Computer Physics Communications, 253: 107206, 2020.
Crystal Structure Prediction of Binary Alloys via Deep Potential, Haidi Wang, Yuzhi Zhang, Linfeng Zhang, Han Wang, Frontiers in Chemistry, 8: 589795, 2020.
First-principles study of two dimensional $C_3N$ and its derivatives, Zhao Chen, Haidi Wang, ZhongJun Li, RSC Advances, 10(63): 38622-38630, 2020.
Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy, Haidi Wang, Xingxing Li, Jiuyu Sun, Jinlong Yang, Physical Review Materials, 4(11): 114408, 2020.
2019
Room-temperature ferromagnetism in transition metal embedded borophene nanosheets, Xingxing Li, Haidi Wang (contrib), Jinlong Yang, The Journal of Physical Chemistry Letters, 10(15): 4417-4421, 2019.
$\delta$-phosphorene: a two dimensional material with high negative Poisson’s ratio, Haidi Wang, Xingxing Li, Pai Li, Jinlong Yang, Nanoscale, 10(42): 19822-19829, 2018.
