Publications:

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Selected Publications

Selected Collaboration Publications

 

Review or commetary:

1, Xin Zhong, John Tse*, Russell Hemley*, Hanyu Liu*, Theory-directed discovery of high-temperature superconductivity in clathrate hydrides at high pressure, The Inovation 3, 100226 (2022)

2, Ying Sun, Hanyu Liu*, Yanming Ma*, "Progress on hydrogen-rich superconductors under high pressure" Acta Physica Sinica 70, 017407 (2021) 孙莹,刘寒雨*,马琰铭*,“高压下富氢高温超导体的研究进展”物理学报 70, 017407(2021)

3, Songbo Zhang, Miao Zhang*, Hanyu Liu*, "Superconductive hydrogen-rich compounds under high pressure" Applied Physics A, 127, 684 (2021)

4, Lilia Boeri, Richard G Hennig, Peter J Hirschfeld, Gianni Profeta, Antonio Sanna, Eva Zurek, Warren E Pickett, Maximilian Amsler, Ranga Dias, Mikhail Eremets, Christoph Heil, Russell Hemley, Hanyu Liu, Yanming Ma, Carlo Pierleoni, Aleksey Kolmogorov, Nikita Rybin, Dmitry Novoselov, Vladimir I Anisimov, Artem R Oganov, Chris J Pickard, Tiange Bi, Ryotaro Arita, Ion Errea, Camilla Pellegrini, Ryan Requist, EKU Gross, Elena Roxana Margine, SR Xie, Laura Fanfarillo, Gregory R Stewart, James J Hamlin, Valentin Stanev, Renato S Gonnelli, Erik Piatti, Davide Romanin, Dario Daghero, Roser Valenti, The 2021 room-temperature superconductivity roadmap, Journal of Physics: Condensed Matter 34, 183002(2022)

5, Qunchao Tong, Pengyue Gao, Hanyu Liu*, Yu Xie*, Jian Lv*, Yanchao Wang, and Jijun Zhao, “Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery”, J. Phys. Chem. Lett. 11, 8710-8720 (2020)

6, Jian Lv, Ying Sun, Hanyu Liu*, and Yanming Ma*, "Theory-orientated discovery of high-temperature superconductors in superhydrides stabilized under high pressure", Matter and Radiation at Extremes 5, 068101 (2020)

2022

64, Xin Zhong#, Ying Sun#, Toshiaki Iitaka, Meiling Xu, Hanyu Liu*, Russell Hemley, Changfeng Chen*, Yanming Ma*, Prediction of above-room-temperature superconductivity in lanthanide/actinide extreme superhydrides, J. Am. Chem. Soc. accepted (2022)

63, Peiyu Zhang, Xue Li, Xin Yang, Hui Wang, Yansun Yao*, and Hanyu Liu*,"Path to high-Tc superconductivity via Rb substituion of guest metal atoms in the SrB3C3 clathrate", Phys. Rev. B 105, 094503 (2022)

62, Kaixuan Zhao, Qianyi Wang, Wenjing Li, Qiuping Yang, Hong Yu, Fanjunjie Han, Hanyu Liu*, and Shoutao Zhang*,"Orthorhombic ScB3 and hexagonal ScB6 with high hardness", Phys. Rev. B 105, 094104(2022)

2021

61, Hui Wang*, Yansun Yao, Feng Peng, Hanyu Liu*, and Russell J. Hemley, "Quantum and classical proton diffusion in superconducting clathrate hydrdies", Phys. Rev. Lett. 126, 117002 (2021)

60, Jurong Zhang, Hanyu Liu*, Yanming Ma*, Changfeng Chen*, "Direct H-He chemical association in superionic FeO2H2He at Deep-Earth conditions", National Science Review https://doi.org/10.1093/nsr/nwab168 (2021)

59, Cuiying Pei, Suhua Jin, Peihao Huang, Anna Vymazalova, Lingling Gao, Yi Zhao, Weizheng Cao, Changhua Li, Peter Nemes-Incze, Yulin Chen, Hanyu Liu*, Gang Li* and Yanpeng Qi*, "Pressure-induced superconductivity and structure phase transition in Pt2HgSe3", npj Quantum Materials 6, 98 (2021)

58, Xiaowei Liang, Aitor Bergara, Xudong Wei, Xiaoxu Song, Linyan Wang, Ronxin Sun, Hanyu Liu*, Russell J. Hemley, Lin Wang, Guoying Gao*, Yongjun Tian, "Prediction of high-Tc superconductivity in ternary lanthanum borohydrides", Phys. Rev. B 104, 134501 (2021)

57, Adebayo O. Adeniyi, Adebayo A. Adeleke, Xue Li, Hanyu Liu*, Yansun Yao*, "Prediction of a stable helium-hydrogen compound: First-principles simulations", Phys. Rev. B. 104, 024101 (2021)

56, Hongyi Guan, Ying Sun, Hanyu Liu*, "Superconductivity of H3S doped with light elements", Phys. Rev. Research 3, 043102 (2021)

55, Qiuping Yang, Kaixuan Zhao, Hanyu Liu*, and Shoutao Zhang*, Superconductive Sodium Carbides with Pentagon Carbon at High Pressures, J. Phys. Chem. Lett. 12, 5850 (2021)

54, Jurong Zhang, Gang Chen*, Hanyu Liu*, Stable structures and Superconductivity in a Y-Si system under high pressure, J. Phys. Chem. Lett. 12, 10388 (2021)

53, Xin Zhong*, Xue Li*, Lihua Yang, Dandan Wang, Xin Qu, and Hanyu Liu*, "Predicted Stable Structures of the Li-Ag System at high pressures", J. Phys. Chem. Lett. 6, 1671-1675 (2021)

52, Panlong Kong, Jingjing Wang, Hongyan Wang, Yuxiang Ni, Hui Wang, Yongliang Tang, Hanyu Liu*, and Yuanzheng Chen*, "exploring the structures and properties of nickel silicides at the pressures of the Earth's core", Phys. Chem. Chem. Phys. 23, 14671 (2021)

51, Shoutao Zhang*, Qiuping Yang, Xiaohua Zhang, Kaixuan Zhao, Hong Yu, Li Zhu, Hanyu Liu*, "Crystal structures and superconductivity of lithium and fluorine implanted gold hydrides under high pressures", Phys. Chem. Chem. Phys. 23, 21544 (2021)

50, Kaixuan Zhao, Hong Yu, Qiuping Yang, Wenjing Li, Fanjunjie Han, Hanyu Liu*, Shoutao Zhang*, "Emerging Yttrium Phosphides with Tetrahedron Phosshorus and Superconductivity under high pressures" Chem. Eur. J. 27, 17420 (2021)

 

2020

49, Peihao Huang#, Hanyu Liu#, Jian Lv, Quan Li, Chunhong Long, Yanchao Wang*, Changfeng Chen*, Russell J. Hemley*, and Yanming Ma*, “Stability of H3O at extreme conditions and implications for the magnetic fields of Uranus and Neptune” Proc. Natl. Acad. Sci. USA 117, 5638(2020)

48, Xue Li, Yu Xie, Ying Sun, Peihao Huang, Hanyu Liu*, Changfeng Chen*, Yanming Ma*,"Chemically tuning stability and superconductivity of P-H compounds", J. Phys. Chem. Lett. 11, 935-939 (2020)

47, Peiyu Zhang#, Ying Sun#, Xue Li, Jian Lv*, Hanyu Liu*,"Structure and superconductivity in compressed Li-Si-H compounds: Density functional theory calculations", Phys. Rev. B 102, 184103 (2020)

46, Wenwen Cui, Wenwen Cui, Tiange Bi, Jingming Shi, Yinwei Li*, Hanyu Liu*, Eva Zurek*, and Russell J. Hemley*, "Route to high-Tc superconductivity via CH4-intercalated H3S hydride perovskites", Phys. Rev. B 101, 134504 (2020)

45, Ye Wu*, Shengxuan Huang, Haijun Huang, Xiang Wu and Hanyu Liu*,"Structural characteristics and elasticities of coesite and coesite-II at high pressure", New J. Phys. 22, 093044(2020)

2019

44, Ying Sun, Jian Lv, Yu Xie, Hanyu Liu*, and Yanming Ma*,"Route to a Superconducting Phase above Room Temperature in Electron-Doped Hydride Compounds under High Pressure" Phys. Rev. Lett. 123, 097001 (2019) (Editor suggestion; Physics viewpoint)

43, Xue Li, Xue Yong, Min Wu, Siyu Lu*, Hanyu Liu*, Sheng Meng, John S. Tse, and Yinwei Li*, "Hard BN clathrate Superconductors", J. Phys. Chem. Lett. 10, 2554-2560 (2019)

42, Jianjun Ying*, Xue Li, Eran Greenberg, Vitali B. Prakapenka, Hanyu Liu*, and Viktor V. Struzhkin*, "Synthesis and stability of tantalum hydride at high pressures”, Phys. Rev. B, 99, 224504 (2019)

41, Xiaolei Feng, Pengyue Gao, Xue Li, Min Wu, Hui Wang, Jian Lv*, Simon A. T. Redfern*, Hanyu Liu*, and Yanming Ma, "High-pressure modulated structures in beryllium chalcogenides", Phys. Rev. B 100, 014102 (2019)

40, Yuanzheng Chen*, Xiaolei Feng*, Jiao Chen, Xinyong Cai, Bai Sun, Hongyan Wang, Huarong Du, Simon A. T. Redfern, Yu Xie*, and Hanyu Liu*, "Ultrahigh-pressure induced decomposition of silicon disulfide into silicon-sulfur compounds with high coordination numbers", Phys. Rev. B 99, 184106 (2019)

39, Guangtao Liu, Xiaolei Feng, Linyan Wang, Simon Redfern, Xue Yong, Guoying Gao, Hanyu Liu*, "Theoretical investigation of the valence states in Au via the Au–F compounds under high pressure", Phys. Chem. Chem. Phys. 21, 17621-17627 (2019)

38, Xin Zhong, Hanyu Liu*, and John S. Tse*, "First-principles molecular dynamics simulations of single nitrogen bond structures in a N2-H2 system under pressure", Solid State Communications 290, 27 (2019)

37, Xin Zhong, Miao Zhang, Lili Yang, Xin Qu, Lihua Yang, Jinghai Yang*, Hanyu Liu*, "Novel high-pressure structure and superconductivity of titanium trisulfide", Computational Materials Science 158, 192-196 (2019)

2018

36, Yinwei Li*, Xiaolei Feng, Hanyu Liu*, Jian Hao, Simon A.T. Redfern*, Weiwei Lei, Dan Liu, Yanming Ma, "Route to high-energy density polymeric nitrogen t-N via He-N compounds" , Nature Communication 9, 722 (2018)

35, Jurong Zhang, Jian Lv, Hefei Li, Xiaolei Feng, Simon A.T. Redfern, Cheng Lu, Hanyu Liu*, Changfeng Chen*, Yanming Ma*, "Rare helium-bearing compound FeO2He stabilized at deep-earth conditions", Phys. Rev. Lett. 121, 255703 (2018) (Eidtor suggestion; Physics Focus)

34, Xin Zhong, Meiling Xu, Lili Yang, Xin Qu, Lihua Yang, Miao Zhang, Hanyu Liu*, Yanming Ma*, "Predicting the structure and stability of titanium oxide electrides", npj Computational Materials 4, 70 (2018)

33, Xiaolei Feng, Siyu Lu, Chirs J. Pickard, Hanyu Liu*, Simon A. T. Redfern*, Yanming Ma*, "Carbon network evolution from dimers to sheets in superconducting ytrrium dicarbide under pressure", Communications Chemistry 1, 85(2018)

32, Hanyu Liu*, Ivan I. Naumov, Zachary M. Geballe, Maddury Somayazulu, John S. Tse, and Russell J. Hemley, "Dynamics and superconductivity in compressed lanthanum superhydride", Phys. Rev B 98,100102(R)(2018)

31, Ye Wu*, Hanyu Liu*, Haijun Huang, Yingwei Fei, Xiaolei Feng, and Simon A. T. Redfern*, "Pressure-induced structural modulations in coesite", Phys. Rev. B 98, 104106 (2018)

30, Guangtao Liu, Hanyu Liu*,"First principles study of LiAlO2: new dense monoclinic phase under high pressure", Journal of Physcis: Condensed Mater 30, 115401 (2018)

2017

29, Hanyu Liu, Ivan I. Naumov, Roald Hoffmann, N. W. Ashcroft, Russell J. Hemley, "Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressures" , Proc. Natl. Acad. Sci. USA 114, 6990-6995(2017)

28, Hanyu Liu, Xue Yong, Yansun Yao, John S. Tse, Choong-shik Yoo, "Recovered phas CO2-V at low temperature and a newly predicted 3D-extended CO2 phase--reply", Proc. Natl. Acad. Sci. USA 114, E658 (2017)

 

2016

27, Hanyu Liu, Ivan I. Naumov, Russell J. Hemley,"Dense Hydrocarbon structures at Megabar pressures", J. Phys. Chem. Lett. 7, 4218-4222 (2016)

26, Xue Yong, Hanyu Liu*, Min Wu, Yansun Yao, John S. Tse*, Ranga Dia, and Choong-Shik Yoo*, "Crystal Structures and Dynamical Properties of Dense CO2", Proc. Natl. Acad. Sci. USA 113, 11110-11115 (2016)

25, Hanyu Liu, Yinwei Li, Guoying Gao, John, S. Tse and Ivan I. Naumov,"Crystal structure and Superconductivity of PH3 at high pressures", J. Phys. Chem. C 120, 3458 (2016)

24, Siyu Lu, Hanyu Liu*, Ivan I. Naumov, Sheng Meng, Yinwei Li, John S. Tse, Bai Yang* and Russell J. Hemley*, "Superconductivity in dense carbon-based materials" Phys. Rev. B 93, 104509 (2016)

23,Lailei Wu, Biao Wan, Hanyu Liu(co-first), Huiyang Gou, Yansun Yao, Zhiping Li, Jingwu Zhang, Faming Gao, Ho-kwang Mao, "Coexistence of Superconductivity and Superhardness in Beryllium Hexaboride Driven by Inherent Multicenter Bonding", J. Phys. Chem. Lett. 7, 4898-4904 (2016)

22, Xiaolei Feng, Jurong Zhang, Hanyu Liu*, Toshiaki Iitaka, Ketao Yin, Huiwang, "High pressure polyhydrides of Molybdenum: A first-principles study", Solid State Communications 239, 14-19, (2016)

2015

21, Hanyu Liu, Yansun Yao and Dennis Klug, “Stable structures of He and H2O at high pressure”, Phys. Rev. B 91, 014102 (2015)

20, Hanyu Liu, John S. Tse, Michael Hu, Wenli Bi, Jiyong Zhao, E. Alp, Moshe Pasternak, R. Taylor and Jason Lashley, "Mechanisms for pressure-induced crystal-crystal transition, amorphization and devitrification of SnI4" J. Chem. Phys. 143, 164508 (2015)

19, Hanyu Liu, Guoying Gao, Yinwei Li, Jian Hao, John S. Tse,"Crystal Structures and Chemical Bonding of Magnesium Carbide at High Pressure", J. Phys. Chem. C 119, 23168-23174 (2015)

18, Hanyu Liu, John S. Tse, W. J. Nellis, “The electrical conductivity of Al2O3 under shock-compression”, Sci. Rep. 5,12823 (2015)

17, Feng Peng, Yansun Yao, Hanyu Liu*, Yanming Ma, “Crystalline LiN5 Predicted from First Principles as a Possible High-Energy Material”, J. Phys. Chem. Lett. 6, 2363 (2015)

16, Miao Zhang, Guoying Gao, Alex Kutana, Yanchao Wang, Xiaolong Zou, John S. Tse, Boris I. Yakobson, Hongdong Li, Hanyu Liu* and Yanming Ma “Two-Dimensional Boron-Nitrogen-Carbon Monolayers with Tunable Direct Band Gaps”,Nanoscale 7, 12023 (2015)

15, Siyu Lu, Min Wu, Hanyu Liu*, John S. Tse* and Bai Yang*, “Prediction of novel crystal structures and superconductivity of compressed HBr” RSC. Adv. 5, 45812 (2015)

14, Niloofar Zarifi, Hanyu Liu* and John S. Tse*, “Structures of the metallic and superconducting high pressure phases of solid CS2”, Sci. Reports. 5, 10458 (2015)

13, Mingchun Lu, Miao Zhang, Hanyu Liu*, "Predicted two-dimensional electrides: Lithium-carbon monolayer sheet", Physics Letters A 379, 2511 (2015)

12, Xiaolei Feng, Jurong Zhang, Guoying Gao, Hanyu Liu* and Hui Wang, “Compressed Sodalite-like MgH6 as a potential High-temperature Supercondutor”, RSC. Adv. 5, 59292 (2015)


11, Meiguang Zhang*, Haiyan Yan, Qun Wei, and Hanyu Liu*, “A new high-pressure polymeric nitrogen phase in potassium azide” RSC Adv. 5, 11825 (2015)

2014

10, Hanyu Liu, John Tse, Yanming Ma*, “Robust Diffusive Proton Motions in Phase IV of Solid Hydrogen”, J. Phys. Chem. C 118, 11902 (2014)

9, Miao Zhang, Mingchun Lu, Yonghui Du, Lili Gao, Cheng Lu and Hanyu Liu*, “Hardness of FeB4: Density Functional Theory Investigation” J. Chem. Phys. 140, 174505 (2014)

8, Wenwen Cui, Jingming Shi, Hanyu Liu*, Cheng Lu, Hui Wang*, “Novel High-pressure Crystal Structures of Boron Trifluoride” J. Phys. Chem. Solids. 75, 1094(2014)

2010-2013

7, Hanyu Liu and Yanming Ma*, "Proton or Deuteron Transfer in Phase IV of Solid Hydrogen and Deuterium", Phys. Rev. Lett. 110, 025903 (2013)

6, Hanyu Liu, Eduardo R. Hernández, Jun Yan, and Yanming Ma*, “Anomalous Melting Behavior of Solid Hydrogen at High Pressures”, J. Phys. Chem. C 117, 11873 (2013)

5, Hanyu Liu, Wenwen Cui, and Yanming Ma*, "Hybrid Functional Study Rationalizes the Simple Cubic Phase of Calcium at High Pressures", J. Chem. Phys. 137, 184502 (2012)

4, Hanyu Liu, Li Zhu, Wenwen Cui, and Yanming Ma*, "Room-temperature Structures of Solid Hydrogen at High Pressures", J. Chem. Phys. 137, 074501 (2012)

3, Hanyu Liu, Hui Wang, and Yanming Ma*, "Quasi-Molecular and Atomic Phases of Dense Solid Hydrogen", J. Phys. Chem. C 116, 9221 (2012)

2, Hanyu Liu, Quan Li, Li Zhu, and Yanming Ma*, “Superhard Polymorphs of Diamond-like BC7”, Solid State Commun. 115, 716 (2011)

1, Hanyu Liu, Quan Li, Li Zhu, and Yanming Ma*, “Superhard and Superconductive Polymorphs of Diamond-like BC3”, Phys. Lett. A 375, 771 (2011)