Publications - Zhu Research Group

Publications

Complete list of publications can also be found on Google Scholar or ORCID.

2024

  1. EOSnet: Embedded Overlap Structures for Graph Neural Networks in Predicting Material Properties
    Shuo Tao, and Li Zhu*
    arXiv:2411.02579 (2024)
  2. Exploring Phase Transitions in CdSe: A Machine Learning and Swarm Intelligence Approach
    Meiyan Wang, Rishi Rao, and Li Zhu*
    J. Mater. Inf. (in press 2024)
  3. Al2B12C with High Ambipolar Mobility Driven by a Unique B–C Framework
    Shicong Ding, Sheng Wang, Yong Liu, Eva Zurek*, Li Zhu*, and Guochun Yang*
    J. Am. Chem. Soc. 146, 34466 (2024) 10.1021/jacs.4c11164
  4. Phase transitions of correlated systems from graph neural networks with quantum embedding techniques,
    Rishi Rao, and Li Zhu*
    Phys. Rev. B 110, 245111 (2024) 10.1103/PhysRevB.110.245111 arXiv:2404.08782
  5. Superconducting dense lithium-based germanides with electride states,
    Qianyi Wang, Jiahui Wei, Ting Zhong, Jiance Sun, Bo Gao, Li Zhu, Hanyu Liu, and Shoutao Zhang
    Phys. Rev. B 110, 144523 (2024) 10.1103/PhysRevB.110.144523
  6. Hydride Units Filled B–C Clathrate: A New Pathway for High-Temperature Superconductivity at Ambient Pressure,
    Ying Sun, and Li Zhu*
    Commun. Phys. 7, 324 (2024) 10.1038/s42005-024-01814-3 arXiv:2311.01656
  7. Superconductivity in Diamond-Like BC15,
    Shicong Ding, Li Zhu*, Xiaohua Zhang, Yong Liu, Xiang-Feng Zhou*, and Guochun Yang*
    Inorg. Chem. 63, 18781 (2024) 10.1021/acs.inorgchem.4c02791
  8. A sodium germanosilicide with unusual network topology,
    Julia-Maria Hübner, Thomas B. Shiell, Piotr Guńka, Shuo Tao, Li Zhu, Mads Fonager Hansen, Emma Bullock, Stella Chariton, Vitali B. Prakapenka, Yingwei Fei, Davide M. Proserpio, and Timothy A. Strobel
    J. Am. Chem. Soc. 146, 20544 (2024) 10.1021/jacs.4c03960
  9. High-temperature superconductivity of boron-carbon clathrates at ambient pressure,
    Junda Li, Jincheng Yue, Siqi Guo, Ao Zhang, Li Zhu, Hao Song, Zhao Liu, Yanhui Liu, and Tian Cui
    Phys. Rev. B 109, 144509 (2024) 10.1103/PhysRevB.109.144509
  10. Accelerating Structural Optimization through Fingerprinting Space Integration on the Potential Energy Surface ,
    Shuo Tao, Xuecheng Shao, and Li Zhu*
    J. Phys. Chem. Lett. 15, 3185 (2024) 10.1021/acs.jpclett.4c00275 arXiv:2401.13953
  11. Pressure-Induced Amidine Formation via Side-Chain Polymerization in a Charge-Transfer Cocrystal ,
    Samuel G. Dunning, Wan Si Tang, Bo Chen, Li Zhu, George D. Cody, Stella Chariton, Vitali B. Prakapenka, and Timothy A. Strobel
    J. Phys. Chem. Lett. 15, 2344 (2024) 10.1021/acs.jpclett.3c02582

2023

  1. Predicting New Heavy Fermion Materials within Carbon-Boron Clathrate Structures,
    Rishi Rao and Li Zhu*
    Phys. Rev. B 108, 235101 (2023) 10.1103/PhysRevB.108.235101 arXiv:2310.06094
  2. Hardness and superconductivity in tetragonal LiB4 and NaB4,
    Qianyi Wang， Honggang Li， Jiahui Wei， Ting Zhong， Li Zhu， Xinxin Zhang， Hanyu Liu， Shoutao Zhang
    J. Chem. Phys. 159, 234707 (2023) 10.1063/5.0180248
  3. Superconductivity in dense scandium-based phosphides,
    Kaixuan Zhao, Qianyi Wang, Honggang Li, Bo Gao, Shubo Wei, Li Zhu, Haiyang Xu, Hanyu Liu, and Shoutao Zhang
    Phys. Rev. B 108, 174513 (2023) 10.1103/PhysRevB.108.174513
  4. Metastable Phase Formation in Europium Hexaboride on Compression to 187 GPa,
    Raimundas Sereika, Matthew P. Clay, Li Zhu, Priscila F. S. Rosa, Wenli Bi, and Yogesh K. Vohra
    J. Appl. Phys. 134, 135901 (2023) 10.1063/5.0173376
  5. Unleashing the Potential of Strain-Engineered Ferroelectric Oxynitrides for Optimal Photovoltaic Performance,
    Rishi Rao, and Li Zhu*
    J. Phys. Chem. C 127, 15107 (2023) 10.1021/acs.jpcc.3c03824
  6. Quantum structural fluxion in superconducting lanthanum polyhydride,
    Hui Wang, Pascal Salzbrenner, Ion Errea, Feng Peng, Ziheng Lu, Hanyu Liu, Li Zhu, Chris Pickard, and Yansun Yao
    Nature Commun. 14, 1674 (2023) 10.1038/s41467-023-37295-1
  7. Synthesis and Post-Processing of Chemically Homogeneous Nanothreads from 2,5-Furandicarboxylic Acid,
    Samuel G. Dunning, Bo Chen, Li Zhu, George D. Cody, Stella Chariton, Vitali B. Prakapenka, Dongzhou Zhang, and Timothy A. Strobel
    Angew. Chem. Int. Ed. 135, e2022170 (2023) 10.1002/ange.202217023
  8. Superconductivity in the SrB3C3 clathrate,
    Li Zhu, Hanyu Liu, Maddury Somayazulu, Yue Meng, Piotr A. Gunka, Thomas B. Shiell, Curtis Kenney-Benson, Stella Chariton, Vitali B. Prakapenka, Hyeok Yoon, Jarryd A. Horn, Johnpierre Paglione, Roald Hoffmann, R. E. Cohen, and Timothy A. Strobel
    Phys. Rev. Research 5, 013012 (2023) 10.1103/PhysRevResearch.5.013012
  9. Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C−B Clathrates,
    Nisha Geng, Katerina P. Hilleke, Li Zhu, Xiaoyu Wang, Timothy A. Strobel, and Eva Zurek
    J. Am. Chem. Soc. 145, 1696 (2023) 10.1021/jacs.2c10089

2022

  1. Stability of mixed carbon–silicon clathrates,
    Li Zhu, Yangzheng Lin, R. E. Cohen, and Timothy A. Strobel
    Appl. Phys. A 128, 448 (2022) 10.1007/s00339-022-05571-4
  2. Solid-State Pathway Control via Reaction-Directing Heteroatoms: Ordered Pyridazine Nanothreads through Selective Cycloaddition,
    Samuel G. Dunning, Li Zhu, Bo Chen, Stella Chariton, Vitali B. Prakapenka, Maddury Somayazulu, and Timothy A. Strobel
    J. Am. Chem. Soc. 144, 2073 (2022) 10.1021/jacs.1c12143
  3. Route to a direct-gap silicon allotrope Si32,
    Shuo Tao, and Li Zhu*
    J. Phys.: Condens. Matter 34, 154006(2022) 10.1088/1361-648X/ac4e48
    Special Issue: Emerging Leaders 2021

2021

  1. Stable polar oxynitrides through epitaxial strain,
    Li Zhu*, Hiroyuki Takenaka, and R. E. Cohen*
    Phys. Rev. Materials 5, 114404 (2021) 10.1103/PhysRevMaterials.5.114404
  2. Bulk crystalline 4H-silicon through a metastable allotropic transition,
    Thomas B. Shiell, Li Zhu, Brenton A. Cook, Jodie E. Bradby, Dougal G. McCulloch, and Timothy A. Strobel
    Phys. Rev. Lett. 126, 215701 (2021) 10.1103/PhysRevLett.126.215701
  3. A lanthanum-filled carbon–boron clathrate,
    Timothy A. Strobel, Li Zhu, Piotr A. Guńka, Gustav M. Borstad, and Michael Guerette
    Angew. Chem. Int. Ed. 133, 2913 (2021) 10.1002/ange.202012821
  4. Crystal Structures and Superconductivity of Lithium and Fluorine Implanted Gold Hydrides under High Pressures,
    Shoutao Zhang*, Qiuping Yang, Xiao-Hua Zhang, Kaixuan Zhao, Hong Yu, Li Zhu* and Hanyu Liu*
    Phys. Chem. Chem. Phys. 23 , 21544 (2021) 10.1039/D1CP02781F
  5. The recurrence of dense fcc cesium,
    Li-Min Guan, Li Zhu, and Sheng-Yi Xie
    J. Phys. Condens. Matter 33, 035404, (2021) 10.1088/1361-648X/abbc9b

2020

  1. "Prediction of an extended ferroelectric clathrate",
    Li Zhu*, Timothy A. Strobel, and R. E. Cohen*
    Phys. Rev. Lett. 125, 127601 (2020) 10.1103/PhysRevLett.125.127601
  2. "Carbon-boron clathrates as a new class of sp3-bonded framework materials",
    Li Zhu, Gustav M. Borstad, Hanyu Liu, Piotr A. Guńka, Michael Guerette, Juli-Anna Dolyniuk, Yue Meng, Eran Greenberg, Vitali B. Prakapenka, Brian L. Chaloux, Albert Epshteyn, Ronald E. Cohen, and Timothy A. Strobel
    Science Advances 6, eaay8361 (2020) 10.1126/sciadv.aay8361
  3. "Structure and Stability of Iron Fluoride at High Pressure–Temperature and Implication for a New Reservoir of Fluorine in the Deep Earth",
    Yanhao Lin, Qingyang Hu, Li Zhu, and Yue Meng
    Minerals 10, 783 (2020) 10.3390/min10090783
  4. "Raman studies of hydrogen trapped in As4O6∙2H2 at high pressure and low temperature",
    Piotr A. Guńka, Li Zhu, Timothy A. Strobel, Janusz Zachara
    J. Chem. Phys. 153, 054501 (2020) 10.1063/5.0017892
  5. "Nanoarchitecture through Strained Molecules: Cubane-derived Scaffolds and the Smallest Carbon Nanothreads",
    Haw-Tyng Huang, Li Zhu, Matthew D. Ward, Tao Wang, Bo Chen, Brian L. Chaloux, Qianqian Wang, Arani Biswas, Jennifer L Gray, Brooke Kuei, George D Cody, Albert Epshteyn, Vincent H. Crespi, John V. Badding, and Timothy A. Strobel
    J. Am. Chem. Soc. 142, 17944 (2020) 10.1021/jacs.9b12352
  6. "Prediction of Fe2P-type TiTe2 under pressure",
    Kai Hu, Jichun Lian, Li Zhu, Qinjun Chen, and Sheng-Yi Xie
    Phys. Rev. B 101, 134109 (2020) 10.1103/PhysRevB.101.134109
  7. "Single-crystal synthesis and properties of the open-framework allotrope Si24",
    Michael Guerette, Matthew D. Ward, Li Zhu, and Timothy Strobel
    J. Phys. Condens. Matter 32, 194001 (2020) 10.1088/1361-648X/ab699d

2019

  1. "Pressure-Induced Polymorphism in SrB6 and Deformation Mechanisms of Novel Covalent Networks",
    Li Zhu*, Gustav M. Borstad, Ronald E. Cohen, and Timothy A. Strobel*
    Phys. Rev. B 100, 214102 (2019) 10.1103/PhysRevB.100.214102
  1. "Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory",
    Li Zhu*, Ronald E. Cohen, and Timothy A. Strobel*
    J. Phys. Chem. Lett. 10, 5019 (2019) 10.1021/acs.jpclett.9b01715
  1. "Controlled Single-Crystalline Polymerization of C10H8·C10F8 under Pressure",
    Matthew D. Ward, Wan Si Tang, Li Zhu, Dmitry Popov, George D. Cody, and Timothy A. Strobel
    Macromolecules 52, 7557 (2019) 10.1021/acs.macromol.9b01416
  1. "Evidence for Orientational Order in Nanothreads Derived from Thiophene",
    Arani Biswas, Matthew D. Ward, Tao Wang, Li Zhu, Haw-Tyng Huang, John V. Badding, Vincent H. Crespi, and Timothy A. Strobel
    J. Phys. Chem. Lett. 10, 7164 (2019) 10.1021/acs.jpclett.9b02546
  1. "Modifying Carbon Nitride through Extreme Phosphorus Substitution",
    Qianqian Wang, Huiyang Gou, Li Zhu, Haw-Tyng Huang, Arani Biswas, Brian L. Chaloux, Albert Epshteyn, James P. Yesinowski, Zhenxian Liu, George Cody, Mengdong Ma, Zhisheng Zhao, Yingwei Fei, Clemens Prescher, Eran Greenberg, Vitali Prakapenka, and Timothy A. Strobel
    ACS Materials Lett. 1, 14 (2019) 10.1021/acsmaterialslett.9b00010
  1. "High-Pressure Behavior of C2I2 and Polymerization to a Conductive Polymer",
    Matthew D. Ward, Haw-Tyng Huang, Li Zhu, Dmitry Popov, and Timothy A. Strobel
    J. Phys. Chem. C 123, 11369 (2019) 10.1021/acs.jpcc.8b12161

2018

  1. "Effect of covalent bonding on the superconducting critical temperature of the H-S-Se system",
    Binbin Liu, Wenwen Cui, Jingming Shi, Li Zhu, Ju Chen, Shuyi Lin, Ruiming Su, Jiayu Ma, Kang Yang, Meiling Xu, Jian Hao, Artur P. Durajski, Jingshan Qi, Yanling Li, and Yinwei Li
    Phys. Rev. B 98, 174101 (2018) 10.1103/PhysRevB.98.174101
  1. "Surprising Stability of Cubane Under Extreme Pressure",
    Haw-Tyng Huang, Li Zhu, Matthew D. Ward, Brian L Chaloux, Rostislav Hrubiak, Albert Epshteyn, John V. Badding, and Timothy A. Strobel
    J. Phys. Chem. Lett. 9, 2031 (2018) 10.1021/acs.jpclett.8b00395
  1. "Chemistry through cocrystals: pressure-induced polymerization of C2H2·C6H6 to an extended crystalline hydrocarbon",
    Matthew D. Ward, Haw-Tyng Huang, Li Zhu, Arani Biswas, Dmitry Popov, John V. Badding, and Timothy A. Strobel
    Phys. Chem. Chem. Phys. 20, 7282 (2018) 10.1039/C7CP07852H

2017

  1. "From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene",
    Huiyang Gou, Li Zhu, Haw-Tyng Huang, Arani Biswas, Derek W. Keefer, Brian L. Chaloux, Clemens Prescher, Liuxiang Yang, Duck Young Kim, Matthew D. Ward, Jordan Lerach, Shengnan Wang, Artem R. Oganov, Albert Epshteyn, John V. Badding, and Timothy A. Strobel
    Chem. Mater. 29, 6706 (2017) 10.1021/acs.chemmater.7b01446
  2. "Crystal Structures of CaB3N3 at High Pressures",
    Miao Zhang, Ya-Nan Guo, Li Zhu, Xiaolei Feng, Simon Redfern, Jiuhua Chen, Hanyu Liu, and John Tse
    Inorg. Chem. 56, 7449 (2017) 10.1021/acs.inorgchem.7b00904

2016

  1. "Structure and Electronic Properties of Fe2SH3 Compound under High Pressure",
    Shoutao Zhang, Li Zhu, Hanyu Liu, and Guochun Yang
    Inorg. Chem. 55, 11434 (2016) 10.1021/acs.inorgchem.6b01949
  2. "A fingerprint based metric for measuring similarities of crystaline structures",
    Li Zhu, Maximilian Amsler, Tobias Fuhrer, Bastian Schaefer, Somayeh Fareji, Alireza Ghasemi, Migle Grauzinyte, Chris Wolverton, and Stefan Goedecker
    J. Chem. Phys. 144, 034203 (2016) 10.1063/1.4940026

2015

  1. "Materials discovery via CALYPSO methodology",
    Yanchao Wang, Jian Lv, Li Zhu, Shaohua Lu, Ketao Yin, Quan Li, Hui Wang, Lijun Zhang, and Yanming Ma
    J. Phys.: Condens. Matter 27, 203203 (2015) 10.1088/0953-8984/27/20/203203
  2. "Gluing together metallic and covalent layers to form Ru2C under ambient conditions",
    Weiwei Sun, Yunguo Li, Li Zhu, Yanming Ma, Igor Di Marco, Börje Johansson, and Pavel Korzhavyi
    Phys. Chem. Chem. Phys. 17, 9730 (2015) 10.1039/C4CP05407E
  3. "Pressure-Induced Reversible Phase Transformation in Nanostructured Bi2Te3 with Reduced Transition Pressure",
    Guanjun Xiao, Kai Wang, Li Zhu, Xiao Tan, Yuancun Qiao, Ke Yang, Yanming Ma, Bingbing Liu, Weitao Zheng, and Bo Zou
    J. Phys. Chem C 119, 3843 (2015) 10.1021/jp512565b

2014

  1. "Reactions of xenon with iron and nickel are predicted in the Earth's inner core",
    Li Zhu, Hanyu Liu, Chris J. Pickard, Guangtian Zou, and Yanming Ma
    Nature Chem. 6, 644 (2014) 10.1038/nchem.1925
  2. "B38: An All-boron Fullerene Analogue",
    Jian Lv, Yanchao Wang, Li Zhu, and Yanming Ma
    Nanoscale 6, 11692 (2014) 10.1039/C4NR01846J
  3. "Metallization and superconductivity of BeH2 under high pressure",
    Ziwei Wang, Yansun Yao, Li Zhu, Hanyu Liu, Toshiaki Iitaka, Hui Wang, and Yanming Ma
    J. Chem. Phys. 140, 124707 (2014) 10.1063/1.4869145

2013

  1. "Stabilization of 9/10-Fold Structure in Bismuth Selenide at High Pressures",
    Guangtao Liu, Li Zhu, Yanmei Ma, Chuanlong Lin, Jing Liu, and Yanming Ma
    J. Phys. Chem. C 117, 10045 (2013) 10.1021/jp402697t

2012

  1. "Spiral chain O4 form of dense oxygen",
    Li Zhu, Ziwei Wang, Yanchao Wang, Guangtian Zou, Ho-kwang Mao, and Yanming Ma
    Proc. Natl. Acad. Sci. USA 109, 751 (2012) 10.1073/pnas.1119375109
  2. "Synthesis and high-pressure transformation of metastable wurtzite-structured CuGaS2 nanocrystals",
    Ningru Xiao, Li Zhu, Kai Wang, Quanqin Dai, Yingnan Wang, Shourui Li, Yongming Sui, Yanming Ma, Jing Liu, Bingbing Liu, Guangtian Zou, and Bo Zou
    Nanoscale 4, 7443 (2012) 10.1039/C2NR31629C
  3. "Room-temperature structures of solid hydrogen at high pressures",
    Hanyu Liu, Li Zhu, Wenwen Cui, and Yanming Ma
    J. Chem. Phys. 137, 074501 (2012) 10.1063/1.4745186
  4. "CALYPSO: A method for crystal structure prediction",
    Yanchao Wang, Jian Lv, Li Zhu, and Yanming Ma
    Comput. Phys. Commun. 183, 2063 (2012) 10.1016/j.cpc.2012.05.008
  5. "Pressure-Induced Formation of Noble Metal Hydrides",
    Guoying Gao, Hui Wang, Li Zhu, and Yanming Ma
    J. Phys. Chem. C 116, 1995 (2012) 10.1021/jp210780m
  6. "Particle-swarm structure prediction on clusters",
    Jian Lv, Yanchao Wang, Li Zhu, and Yanming Ma
    J. Chem. Phys. 137, 084104 (2012) 10.1063/1.4746757
  7. "An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm",
    Yanchao Wang, Maosheng Miao, Jian Lv, Li Zhu, Ketao Yin, Hanyu Liu, and Yanming Ma
    J. Chem. Phys. 137, 224108 (2012) 10.1063/1.4769731

2011

  1. "Substitutional Alloy of Bi and Te at High Pressure",
    Li Zhu, Hui Wang, Yanchao Wang, Jian Lv, Yanmei Ma, Qiliang Cui, Yanming Ma, and Guangtian Zou
    Phys. Rev. Lett. 106, 145501 (2011) 10.1103/PhysRevLett.106.145501
  2. "High pressure partially ionic phase of water ice",
    Yanchao Wang, Hanyu Liu, Jian Lv, Li Zhu, Hui Wang, and Yanming Ma
    Nature Commun. 2, 563 (2011) 10.1038/ncomms1566
  3. "Predicted Novel High-Pressure Phases of Lithium",
    Jian Lv, Yanchao Wang, Li Zhu, and Yanming Ma
    Phys. Rev. Lett. 106, 015503 (2011) 10.1103/PhysRevLett.106.015503
  4. "Superhard polymorphs of diamond-like BC7",
    Hanyu Liu, Quan Li, Li Zhu, and Yanming Ma
    Solid State Commun. 115, 716 (2011) 10.1016/j.ssc.2011.02.013
  5. ""Superhard and superconductive polymorphs of diamond-like BC3",
    Hanyu Liu, Quan Li, Li Zhu, and Yanming Ma
    Phys. Lett. A 375, 771 (2011) 10.1016/j.physleta.2010.12.034

2010

  1. "Crystal structure prediction via particle-swarm optimization",
    Yanchao Wang, Jian Lv, Li Zhu, and Yanming Ma
    Phys. Rev. B 82, 094116 (2010) 10.1103/PhysRevB.82.094116