RESEARCH

The overarching theme of our research is to develop and apply predictive multiscale computational approach that combines formerly isolated methods to enable accurate and efficient estimations of materials properties at technologically relevant length/time scales.We comprehend the structure-property relationships of current state-of-the-art materials and then use these insights to guide the design of advanced materials. Research areas in our lab are in:

  • Novel ferroelectrics for next-generation energy and information technology.
  • Topological phases in condensed matter physics.
  • Deep-learning-based large-scale modeling of complex oxides.

Explanation of Website Background Image: The background image on our website provides a vivid representation of our lab's three primary research areas. We have developed a deep neural network-based classical force field, facilitating large-scale molecular dynamics simulations of the PbTiO3/SrTiO3 superlattice. PbTiO3 is a prototypical ferroelectric material possessing spontaneous electric polarization. Within this superlattice, PbTiO3's unit cells exhibit electric dipoles, leading to the emergence of vortex structures - topological configurations in real space. To enhance the visual appeal of this snapshot, we have artistically blended it with elements from Van Gogh's iconic masterpiece, "Starry Night," using a specialized AI algorithm.

TEAM LEADER
alternative

刘仕 Shi LIU, Ph.D.

Email: liushi (at) westlake.edu.cn

Principal Investigator
Assistant Professor
School of Science, Westlake University

Shi Liu graduated in 2009 with a B.S. in Chemical Physics from the University of Science and Technology of China, before completing his Ph.D. from the University of Pennsylvania in 2015. During the Ph.D. program, he worked under the direction of Professor Andrew M. Rappe, mainly focusing on computational condensed matter physics. Following completion of his Ph.D., Dr. Liu was offered a Carnegie Fellowship at the Carnegie Institution for Science in Washington, D.C., where he worked with Dr. Ronald E. Cohen on multiscale simulations of defects in ferroelectrics and hybrid perovskites for photovoltaic applications. He received the American Physical Society Nicholas Metropolis Award in Computational Physics in 2017 and SEDD (Sensors and Electronic Device Directorate) Distinguished Fellowship at U.S. Army Research Laboratory in 2018. In June 2019, Dr. Liu joined the School of Science at Westlake University.
NEWSMore
SELECTED PUBLICATIONS
  • Chao Zhou+, Liyang Ma+, Yanpeng Feng+, Chang-Yang Kuo, Yu-Chieh Ku, Cheng-En Liu, Xianlong Cheng, Jingxuan Li, Yangyang Si, Haoliang Huang, Yan Huang, Hongjian Zhao, Chun-Fu Chang, Sujit Das, Shi Liu* & Zuhuang Chen*, "Enhanced polarization switching characteristics of HfO2 ultrathin films via acceptor-donor co-doping", Nat. Commun. 15, 2893 (2024) PDF
  • Ming-Min Yang*, Tian-Yuan Zhu, Arne Benjamin Renz, He-Meng Sun, Shi Liu, Peter Michael Gammon & Marin Alexe*, "Auxetic piezoelectric effect in heterostructures", Nat. Mater. 23, 95–100 (2024) PDF
  • Liyang Ma+, Jing Wu+, Tianyuan Zhu, Yiwei Huang, Qiyang Lu, and Shi Liu*, "Ultrahigh Oxygen Ion Mobility in Ferroelectric Hafnia", Phys. Rev. Lett. 131, 256801 (2023) PDF
  • Jing Wu (武静)+, Jiyuan Yang (杨季元)+, Yuan-Jinsheng Liu (刘袁今生)+, Duo Zhang (张铎), Yudi Yang (杨雨迪), Yuzhi Zhang (张与之), Linfeng Zhang (张林峰), and Shi Liu (刘仕), "Universal interatomic potential for perovskite oxides", Phys. Rev. B 108, L180104 (2023) PDF
  • Jiawei Huang, Changming Ke, Wei Zhu, and Shi Liu*, "One Dimensional Ferroelectric Nanothreads with Axial and Radial Polarization", Nanoscale Horiz. 8, 1205 (2023) (Front Cover) PDF
  • Liyang Ma and Shi Liu*, "Structural polymorphism kinetics promoted by charged oxygen vacancies in HfO2", Phys. Rev. Lett. 130, 096801 (2023) (ESI Highly Cited Paper) PDF
  • Jiawei Huang, Xu Duan, Sunam Jeon, Youngkuk Kim, Jian Zhou, Jian Li* and Shi Liu*, "On-demand quantum spin Hall insulators controlled by two-dimensional ferroelectricity", Mater. Horiz. 9, 1440-1447 (2022) (Back Cover) PDF
  • Rui Lin+, Changming Ke+, Juner Chen, Shi Liu*, Jianhui Wang*, "Asymmetric donor-acceptor molecule-regulated core-shell-solvation electrolyte for high-voltage aqueous batteries", Joule 6, 399–417 (2022) (Cover Article) PDF
  • Jing Wu, Liyi Bai, Jiawei Huang, Liyang Ma, Jian Liu, and Shi Liu*, "Accurate force field of two-dimensional ferroelectrics from deep learning", Phys. Rev. B 104, 174107 (2021) (Editors’ Suggestion) PDF
  • Changming Ke, Jiawei Huang, Shi Liu*, "Two-dimensional ferroelectric metal for electrocatalysis", Mater. Horiz. 8, 3387-3393 (2021) PDF
  • Xu Duan, Jiawei Huang, Bin Xu, Shi Liu*, "A two-dimensional multiferroic metal with voltage-tunable magnetization and metallicity", Mater. Horiz. 8, 2316-2324 (2021) PDF
  • J. Liu*, S. Liu*, J. Yang, and L. Liu “Electric auxetic effect in piezoelectrics”, Phys. Rev. Lett. 125, 197601 (2020) (Editors’ Suggestion) PDF
  • R. Xu, J. Huang, E. S. Barnard, S. Hong, P. Singh, E. K. Wong, T. Jansen, V. Harbola, J. Xiao, B.Wang, S. Crossley, D. Lu, S. Liu & Harold Y. Hwang, “Strain-induced room-temperature ferroelectricity in SrTiO3 membranes”, Nature Commun. 11, 3141 (2020) PDF
  • R. Xu, S. Liu, J. Karthik, A. R. Damodaran, I. Grinberg, A. M. Rappe, and L.W. Martin, “Kinetic control of tunable multi-state switching in ferroelectric thin films”, Nature Commun. 10, 1282 (2019) PDF
  • Z. Gu, S. Pandya, A. Samanta, S. Liu, G. Xiao, C. J. G. Meyers, A. R. Damodaran, H. Barak, A. Dasgupta, S. Saremi, A. Polemi, L. Wu, A. A. Podpirka, A. Will-Cole, C. J. Hawley, P. K. Davies, R. A. York, I. Grinberg, L. W. Martin, and J. E. Spanier, “Resonant domain-wall-enhanced tunable microwave ferroelectrics”, Nature 560, 622–627 (2018) PDF
  • Y. Qi, S. Liu, A. M. Lindenberg, and A. M. Rappe, “Ultrafast Electric Field Pulse Control of Giant Temperature Change in Ferroelectrics”, Phys. Rev. Lett. 120, 055901 (2018) PDF
  • S. Liu and R. E. Cohen, “Origin of negative longitudinal piezoelectric effect”, Phys. Rev. Lett. 119, 207601 (2017) (Editors’ Suggestion) PDF
  • H. Takenaka, I. Grinberg, S. Liu, and A. M. Rappe, “Slush-Like Polar Structures in Single Crystal Relaxors”, Nature 546, 391 (2017) PDF
  • S. Liu, I. Grinberg, and A. M. Rappe, “Intrinsic Ferroelectric Switching from First Principles”, Nature 534, 360 (2016) PDF
  • S. Liu, Y. Kim, L. Z. Tan and A. M. Rappe, “Strain-Induced Ferroelectric Topological Insulator”, Nano. Lett. 16, 1663-1668 (2016) PDF
  • S. Liu, F. Zheng, N. Z. Koocher, H. Takenaka, F. Wang, and A. M. Rappe, “Ferroelectric Domain Wall Induced Band-Gap Reduction and Charge Separation in Organometal Halide Perovskites”, J. Phys. Chem. Lett. 6, 693 (2015) PDF
  • R. Xu, S. Liu, J. Karthik, A. R. Damodaran, I. Grinberg, A. M. Rappe, and L.W. Martin, “Ferroelectric Polarization Reversal via Successive Ferroelastic Transitions”, Nature Mater. 14, 79 (2015) PDF
PUBLICATIONS
  • Changan HuangFu, Yaming Zhou*, Changming Ke, Junyi Liao, Jiangcai Wang, Huan Liu, Dameng Liu, Shi Liu*, Liming Xie*, and Liying Jiao*, "Out-of-Plane Ferroelectricity in Two-Dimensional 1T‴-MoS2 Above Room Temperature", ACS Nano 18, 22, 14708–14715 DOI:10.1021/acsnano.4c03608 PDF
  • Jiawei Huang+, Changming Ke+, Zhuang Qian, and Shi Liu*, "Competing Charge Transfer and Screening Effects in Two-Dimensional Ferroelectric Capacitors", Nano Lett. 24, 22, 6683–6688 DOI:10.1021/acs.nanolett.4c01362 PDF
  • Chao Zhou+, Liyang Ma+, Yanpeng Feng+, Chang-Yang Kuo, Yu-Chieh Ku, Cheng-En Liu, Xianlong Cheng, Jingxuan Li, Yangyang Si, Haoliang Huang, Yan Huang, Hongjian Zhao, Chun-Fu Chang, Sujit Das, Shi Liu* & Zuhuang Chen*, "Enhanced polarization switching characteristics of HfO2 ultrathin films via acceptor-donor co-doping", Nat. Commun. 15, 2893 DOI:10.1038/s41467-024-47194-8 PDF
  • Tianyu Li, Shiqing Deng*, Ruixue Zhu, Jiyuan Yang, Shiqi Xu, Yongqi Dong, Hui Liu, Chuanrui Huo, Peng Gao, Zhenlin Luo, Oswaldo Diéguez, Houbing Huang, Shi Liu, Long-Qing Chen, He Qi*, and Jun Chen*, "Ultrahigh-Efficiency Superior Energy Storage in Lead-Free Films with a Simple Composition", J. Am. Chem. Soc. 146, 3, 1926–1934 DOI:10.1021/jacs.3c08903 PDF
  • Ming-Min Yang*, Tian-Yuan Zhu, Arne Benjamin Renz, He-Meng Sun, Shi Liu, Peter Michael Gammon & Marin Alexe*, "Auxetic piezoelectric effect in heterostructures", Nat. Mater. 23, 95–100 DOI:10.1038/s41563-023-01736-5 PDF
  • Fengjun Yan, Yao Wu, Yilong Liu, Pu Ai, Shi Liu, Shiqing Deng, Kan-Hao Xue, Qiuyun Fu and Wen Dong*, "Recent progress on defect-engineering in ferroelectric HfO2: The next step forward via multiscale structural optimization", Mater. Horiz. 11, 626-645 DOI:10.1039/D3MH01273E PDF
  • Xu Duan and Shi Liu*, "Emergent superconductivity in doped ferroelectric hafnia", Phys. Rev. B 108, L241114 DOI:10.1103/PhysRevB.108.L241114 PDF
  • Liyang Ma+, Jing Wu+, Tianyuan Zhu, Yiwei Huang, Qiyang Lu, and Shi Liu*, "Ultrahigh Oxygen Ion Mobility in Ferroelectric Hafnia", Phys. Rev. Lett. 131, 256801 DOI:10.1103/PhysRevLett.131.256801 PDF
  • Shulin Zhong, Xuanlin Zhang, Shi Liu, Shengyuan A. Yang, and Yunhao Lu, "Giant and Nonanalytic Negative Piezoelectric Response in Elemental Group-Va Ferroelectric Monolayers", Phys. Rev. Lett. 131, 236801 DOI:10.1103/PhysRevLett.131.236801 PDF
  • Tingting Luo, Fanjie Xia, Quansheng Guo, Shi Liu*, Yihao Hu, Yaqiong Zhong, Junhao Qiu, Lin Liao, Wei Ji, Xianli Su, Jinsong Wu*, and Xinfeng Tang*, "Enhancing Thermoelectric Performance in Cubic CuCdInSe3 Compounds via Pressure-Induced Twin Boundary Engineering", ACS Appl. Energy Mater. 6, 24, 12379–12388 DOI:10.1021/acsaem.3c02233 PDF
  • Jing Wu (武静)+, Jiyuan Yang (杨季元)+, Yuan-Jinsheng Liu (刘袁今生)+, Duo Zhang (张铎), Yudi Yang (杨雨迪), Yuzhi Zhang (张与之), Linfeng Zhang (张林峰), and Shi Liu (刘仕)*, "Universal interatomic potential for perovskite oxides", Phys. Rev. B 108, L180104 DOI:10.1103/PhysRevB.108.L180104 PDF
  • Tingting Luo+, Yihao Hu+, Shi Liu, Fanjie Xia, Junhao Qiu, Haoyang Peng, Keke Liu, Quansheng Guo, XingZhong Li, Dongwang Yang, Xianli Su*, Jinsong Wu*, Xinfeng Tang*, "Entropy-driven structural transition from tetragonal to cubic phase: High thermoelectric performance of CuCdInSe3 compound", Mater. Today Phys. 37, 101211 DOI:10.1016/j.mtphys.2023.101211 PDF
  • Tianyuan Zhu, Shiqing Deng, and Shi Liu*, "Epitaxial ferroelectric hafnia stabilized by symmetry constraints", Phys. Rev. B 108, L060102 DOI:10.1103/PhysRevB.108.L060102 PDF
  • Pu Ai, Fengjun Yan, Wen Dong*, Shi Liu, Junlei Zhao, Kan-Hao Xue, Syed Ul Hasnain Bakhtiar, Yilong Liu, Qi Ma, Ling Miao, Mengyuan Hua, Guangzu Zhang, Shenglin Jiang, Wei Luo & Qiuyun Fu*, "Point-defect-driven flattened polar phonon bands in fluorite ferroelectrics", npj Comput. Mater. 9, Article number: 119 DOI:10.1038/s41524-023-01075-8 PDF
  • Ri He, Hua Wang, Fucai Liu, Shi Liu, Houfang Liu, Zhicheng Zhong, "Unconventional ferroelectric domain switching dynamics in CuInP2S6 from first principles", Phys. Rev. B 108, 024305 DOI:10.1103/PhysRevB.108.024305 PDF
  • Yitong Chen, Min Zhang, Dingwei Li, Yingjie Tang, Huihui Ren, Jiye Li, Kun Liang, Yan Wang, Liaoyong Wen, Wenbin Li, Wei Kong, Shi Liu, Hong Wang, Donglin Wang, and Bowen Zhu*, "Bidirectional Synaptic Phototransistor Based on Two-Dimensional Ferroelectric Semiconductor for Mixed Color Pattern Recognition", ACS Nano 17, 13, 12499–12509 DOI:10.1021/acsnano.3c02167 PDF
  • Jiawei Huang, Changming Ke, Wei Zhu, and Shi Liu*, "One Dimensional Ferroelectric Nanothreads with Axial and Radial Polarization", Nanoscale Horiz. 8, 1205 (Front Cover) DOI:10.1039/D3NH00154G PDF
  • Chuanrui Huo+, Kun Xu+, Liyang Ma+, Tianyu Li, Hao Li, Xiaoyan Yang, Xiaojun Kuang, Shi Liu, Shiqing Deng*, and Jun Chen*, "Colossal Ionic Conductivity in Interphase Strain-Engineered Nanocomposite Films", J. Am. Chem. Soc. 145, 25, 13623–13631 DOI:10.1021/jacs.3c01298 PDF
  • Zhuang Qian, Jian Zhou, Hua Wang & Shi Liu*, "Shift current response in elemental two-dimensional ferroelectrics", npj Comput. Mater. 9, Article number: 67 DOI:10.1038/s41524-023-01026-3 PDF
  • Chen Lin, Zijun Zhang, Zhenbang Dai, Mengjiao Wu, Shi Liu, Jialu Chen, Chenqiang Hua, Yunhao Lu, Fei Zhang, Hongbo Lou, Hongliang Dong, Qiaoshi Zeng, Jing Ma, Xiaodong Pi, Dikui Zhou, Yongjun Wu, He Tian, Andrew M. Rappe, Zhaohui Ren* and Gaorong Han*, "Solution epitaxy of polarization-gradient ferroelectric oxide films with colossal photovoltaic current", Nature Commun. 14, Article number: 2341 DOI:10.1038/s41467-023-37823-z PDF
  • Jing Wu+, Jiyuan Yang+, Liyang Ma, Linfeng Zhang, and Shi Liu*, "Modular development of deep potential for complex solid solutions", Phys. Rev. B 107, 144102 DOI:10.1103/PhysRevB.107.144102 PDF
  • Qisheng Yu, Jiawei Huang, Changming Ke, Zhuang Qian, Liyang Ma, and Shi Liu*, "Semiconducting nonperovskite ferroelectric oxynitride designed ab initio", Appl. Phys. Lett. 122, 142902 DOI:10.1063/5.0141987 PDF
  • Juner Chen, Han Zhang, Mingming Fang, Changming Ke, Shi Liu*, and Jianhui Wang*, "Design of Localized High-Concentration Electrolytes via Donor Number", ACS Energy Lett. 8, 4, 1723–1734 DOI:10.1021/acsenergylett.3c00004 PDF
  • Changming Ke, Yihao Hu and Shi Liu*, "Depolarization Induced III-V Triatomic Layers with Tristable Polarization States", Nanoscale Horiz. 8, 616-623 DOI:10.1039/D3NH00026E PDF
  • Liyang Ma and Shi Liu*, "Structural polymorphism kinetics promoted by charged oxygen vacancies in HfO2", Phys. Rev. Lett. 130, 096801 (ESI Highly Cited Paper) DOI:10.1103/PhysRevLett.130.096801 PDF
  • Botao Gao, Wenjie Zhou, Hui Liu*, He Qi, Shiqing Deng, Shi Liu*, and Jun Chen*, "What Determines the Critical Electric Field of AFE-to-FE in Pb(Zr,Sn,Ti)O3-Based Perovskites?", Nano Lett. 23, 3, 948–953 DOI:10.1021/acs.nanolett.2c04361 PDF
  • Qingyou Liang+, Xiangjun Gong+, Jinchao Liu, Changming Ke, Jie Dong, Guosheng Song, Pu Feng, Huakang Yu, Xianfeng Yang*, Jie Cui, Chunlin Deng*, Zhiyuan Li, Shi Liu*, and Guangzhao Zhang, "Ionic-Wind-Enhanced Raman Spectroscopy without Enhancement Substrates", Anal. Chem. 95, 2, 1318–1326 DOI:10.1021/acs.analchem.2c04189 PDF
  • Rui Lin, Jiahao Chen, Changming Ke, Shi Liu, Jianhui Wang*, "A dilute fluorine-free electrolyte design for high-voltage hybrid aqueous batteries", J. Energy Chem. 77, 180–190 DOI:10.1016/j.jechem.2022.10.033 PDF
  • Qianwei Huang, Jiyuan Yang, Zibin Chen*, Yujie Chen, Matthew J. Cabral, Haosu Luo, Fei Li, Shujun Zhang, Yulan Li, Zonghan Xie, Houbing Huang, Yiu-Wing Mai, Simon P. Ringer, Shi Liu*, and Xiaozhou Liao*, "Formation of Head/Tail-to-Body Charged Domain Walls by Mechanical Stress", ACS Appl. Mater. Interfaces 15, 2313−2318 DOI:10.1021/acsami.2c14598 PDF
  • Jiyuan Yang+, Tianyuan Zhu+, and Shi Liu*, "Onsite and intersite electronic correlations in the Hubbard model for halide perovskites", Phys. Rev. B 106, 195159 DOI:10.1103/PhysRevB.106.195159 PDF
  • Jiawei Huang+, Yihao Hu+, and Shi Liu*, "Origin of ferroelectricity in magnesium doped zinc oxide", Phys. Rev. B 106, 144106 DOI:10.1103/PhysRevB.106.144106 PDF
  • Zijun Zhang+, Xing Chen+, Xiaoming Shi+, Yihao Hu, Jiawei Huang, Shi Liu, Zhaohui Ren, Houbing Huang, Gaorong Han, Gustaaf Van Tendeloo, Ze Zhang, He Tian*, "Morphotropic phase boundary in pure perovskite lead titanate at room temperature", Mater. Today Nano 20, 100275 DOI:10.1016/j.mtnano.2022.100275 PDF
  • Changming Ke, Zijing Lin, and Shi Liu*, "Three-Dimensional Activity Volcano Plot under an External Electric Field", ACS Catal. 12, 13542−13548 DOI:10.1021/acscatal.2c04961 PDF
  • Yitong Chen, Dingwei Li, Huihui Ren, Yingjie Tang, Kun Liang, Yan Wang, Fanfan Li, Chunyan Song, Jiaqi Guan, Zhong Chen, Xingyu Lu, Guangwei Xu, Wenbin Li, Shi Liu, and Bowen Zhu*, "Highly Linear and Symmetric Synaptic Memtransistors Based on Polarization Switching in Two-Dimensional Ferroelectric Semiconductors", Small 2022, 2203611 DOI:10.1002/smll.202203611 PDF
  • Guangyu He, Ruoxu Wang, Jie Fan, Shi Liu, Hongyu Chen*, "In silico Investigation on the Twisting of Gold Nanowires", Mater. Today Commun. 33, 104319 DOI:10.1016/j.mtcomm.2022.104319 PDF
  • Ye Liu+, Jiyuan Yang+, Shiqing Deng+, Yueyun Zhang, Yongcheng Zhang, Shengdong Sun, Lu Wang, Xiaodong Jiang, Chuanrui Huo, Hui Liu, He Qi*, Shi Liu*, Jun Chen*, "Flexible polarization configuration in high-entropy piezoelectrics with high performance", Acta. Mater. 236, 118115 DOI:10.1016/j.actamat.2022.118115 PDF
  • Jiawei Huang, Xu Duan, Sunam Jeon, Youngkuk Kim, Jian Zhou, Jian Li* and Shi Liu*, "On-demand quantum spin Hall insulators controlled by two-dimensional ferroelectricity", Mater. Horiz. 9, 1440-1447 (Back Cover) DOI:10.1039/D2MH00334A PDF
  • Pao-Wen Shao, Meng-Chin Lin, Zhuang Qian, Jiawei Huang, Shi Liu, Hsiao-Wen Chen, Hsiang-Lin Liu, Yu-Jung Lu, Yung-Jung Hsu, Jyh-Ming Wu, Yi-Chun Chen, Ying-Hao Chu*, "Flexo-phototronic Effect in Centro-symmetric BiVO4 Epitaxial Films", Appl. Catal. B: Environ. 312, 121367 DOI:10.1016/j.apcatb.2022.121367 PDF
  • Rui Lin+, Changming Ke+, Juner Chen, Shi Liu*, Jianhui Wang*, "Asymmetric donor-acceptor molecule-regulated core-shell-solvation electrolyte for high-voltage aqueous batteries", Joule 6, 399–417 (Cover Article) DOI:10.1016/j.joule.2022.01.002 PDF
  • Ri He, Hongyu Wu, Linfeng Zhang, Xiaoxu Wang, Fangjia Fu, Shi Liu*, and Zhicheng Zhong*, "Structural phase transitions in SrTiO3 from deep potential molecular dynamics", Phys. Rev. B 105, 064104 DOI:10.1103/PhysRevB.105.064104 PDF
  • Wei Wen, Xu Duan, Bin Liu, Caiyun Hong, Zhen Song, Bing Lin, Pengxu Ran, Shi Liu, Zhi Ren, Rui-Hua He, "Alkali-metal induced electronic structure evolution in Sn4Sb3 studied by angle-resolved photoemission spectroscopy", J. Phys. Chem. Solids 162, 110526 DOI:10.1016/j.jpcs.2021.110526 PDF
  • Ri He, Hongyu Wu, Shi Liu, Houfang Liu, and Zhicheng Zhong*, "Ferroelectric structural transition in hafnium oxide induced by charged oxygen vacancies", Phys. Rev. B 104, L180102 DOI:10.1103/PhysRevB.104.L180102 PDF
  • Shalini Kumari, Dhiren K. Pradhan, Shi Liu, M. M. Rahaman, Peng Zhou, Kevin M. Roccapriore, Dillip K. Pradhan, Gopalan Srinivasan, Qi Li, Ram S. Katiyar, Philip D. Rack, J. F. Scott, and Ashok Kumar, "Room-temperature large magnetoelectricity in a transition metal doped ferroelectric perovskite", Phys. Rev. B 104, 174415 DOI:10.1103/PhysRevB.104.174415 PDF
  • Jing Wu, Liyi Bai, Jiawei Huang, Liyang Ma, Jian Liu, and Shi Liu*, "Accurate force field of two-dimensional ferroelectrics from deep learning", Phys. Rev. B 104, 174107 (Editors’ Suggestion) DOI:10.1103/PhysRevB.104.174107 PDF
  • Changming Ke, Jiawei Huang, Shi Liu*, "Two-dimensional ferroelectric metal for electrocatalysis", Mater. Horiz. 8, 3387-3393 DOI:10.1039/D1MH01556G PDF
  • Shaohui Qiu, Liyang Ma, Shi Liu, and Huaxiang Fu*, "Possible existence of tristable polarization states in LiNbO3 under an open-circuit boundary condition", Phys. Rev. B 104, 064112 DOI:10.1103/PhysRevB.104.064112 PDF
  • Hemaprabha Elangovan, Maya Barzilay, Jiawei Huang, Shi Liu, Shai Cohen, and Yachin Ivry*, "Engineering Individual Oxygen Vacancies: Domain-Wall Conductivity and Controllable Topological Solitons", ACS Nano. 2021, 15, 8, 13380-13388 DOI:10.1021/acsnano.1c03623 PDF
  • Xu Duan, Jiawei Huang, Bin Xu, Shi Liu*, "A two-dimensional multiferroic metal with voltage-tunable magnetization and metallicity", Mater. Horiz. 8, 2316-2324 DOI:10.1039/d1mh00939g PDF
  • Changming Ke, Weigang He, Shixue Liu, Xiao Ru, Shi Liu*, and Zijing Lin*, "Multiscale Catalyst Design for Steam Methane Reforming Assisted by Deep Learning", J. Phys. Chem. C 125, 10860−10867 DOI:10.1021/acs.jpcc.1c01632 PDF
  • Tianyu Li, Dengshi Qing, Hui Liu, Shengdong Sun, Hao Li, Shuxian Hu, Shi Liu, Xianran Xing, and Jun Chen, "Strong room-temperature ferroelectricity in strained SrTiO3 homoepitaxial film", Adv. Mater. 33, 2008316 DOI:10.1002/adma.202008316 PDF
  • Brendan Hanrahan, Cosme Milesi-Brault, Asher Leff, Alexis Payne, Shi Liu, Mael Guennou, and Nicholas Strnad, "The other model antiferroelectric: PbHfO3 thin films from ALD precursors", APL Mater. 9, 021108 DOI:10.1063/5.0035730 PDF
  • Jing Wu, Yuzhi Zhang, Linfeng Zhang, and Shi Liu*, "Deep learning of accurate force field of ferroelectric HfO2", Phys. Rev. B 103, 024108 DOI:10.1103/PhysRevB.103.024108 PDF
  • Shi Liu, Lauren Chua, Ahmad Arabi Shamsabadi, Patrick Corcoran, Abhirup Patra, Michael C. Grady, Masoud Soroush*, and Andrew M. Rappe*, "Oxygen-Initiated Free-Radical Polymerization of Alkyl Acrylates at High Temperatures", Macromolecules 54, 7925−7930 DOI:10.1021/acs.macromol.1c00669 PDF
  • Xu Duan, Zhao Liu, Brendan M. Hanrahan, Wei Zhu, and Shi Liu*, "Designing xenes with two-dimensional triangular lattice", Phys. Rev. Materials 4, 124003 DOI:10.1103/PhysRevMaterials.4.124003 PDF
  • Jian Liu*, Shi Liu*, Jia-Yue Yang, and Linhua Liu, "Electric auxetic effect in piezoelectrics", Phys. Rev. Lett. 125, 197601 DOI:10.1103/PhysRevLett.125.197601 PDF
  • Jiawei Huang, Sang-Hoon Lee, Young-Woo Son, Andrew Supka, and Shi Liu, "First-principles study of two-dimensional ferroelectrics using self-consistent Hubbard parameters", Phys. Rev. B 102, 165157 DOI:10.1103/PhysRevB.102.165157 PDF
  • Jialu Wang, Jing Wu, Tao Wang, Zhuokai Xu, Jifeng Wu, Wanghua Hu, Zhi Ren, Shi Liu, Kamran Behnia & Xiao Lin*, "T-square resistivity without Umklapp scattering in dilute metallic Bi2O2Se", Nature Commun. 11, 3846 DOI:10.1038/s41467-020-17692-6 PDF
  • Ruijuan Xu, Jiawei Huang, Edward S. Barnard, Seung Sae Hong, Prastuti Singh, Ed K. Wong, Thies Jansen, Varun Harbola, Jun Xiao, Bai Yang Wang, Sam Crossley, Di Lu, Shi Liu & Harold Y. Hwang, "Strain-induced room-temperature ferroelectricity in SrTiO3 membranes", Nature Commun. 11, 3141 DOI:10.1038/s41467-020-16912-3 PDF
  • R. Xu, S. Liu, S. Saremi, R. Gao, J. J. Wang, Z. Hong, H. Lu, A. Ghosh, S. Pandya, E. Bonturim, Z. H. Chen, L. Q. Chen, A. M. Rappe, and L. W. Martin, "Kinetic control of tunable multi-state switching in ferroelectric thin films", Nature Commun. 10, 1282 DOI:10.1038/s41467-019-09207-9 PDF
  • S. Liu and B. M. Hanrahan, "Effects of growth orientations and epitaxial strains on phase stability of HfO2 thin films", Phys. Rev. Materials 3, 054404 DOI:10.1103/PhysRevMaterials.3.054404 PDF
  • P. Argrawal, M. Campanini, A. M. Rappe, S. Liu, V. Grillo, C. Hébert, R. Erni, D. Passerone, and M. D. Rossell, "Structure and properties of edge dislocations in BiFeO3", Phys. Rev. Materials 3, 034410 DOI:10.1103/PhysRevMaterials.3.034410 PDF
  • J. Liu, S. Liu, L. H. Liu, B. Hanrahan, and S. T. Pantelides, "Origin of Pyroelectricity in Ferroelectric HfO2", Phys. Rev. Applied 12, 034032 DOI:10.1103/PhysRevApplied.12.034032 PDF
  • Y. Qi, S. Liu, A. M. Lindenberg, and A. M. Rappe, "Ultrafast Electric Field Pulse Control of Giant Temperature Change in Ferroelectrics", Phys. Rev. Lett. 120, 055901 DOI:10.1103/PhysRevLett.120.055901 PDF
  • B. Hanrahan, Y. Espinal, S. Liu, Z. Zhang, A. Khaligh, A. Smith, and S. P. Alpay, "Combining inverse and conventional pyroelectricity in antiferroelectric thin films for energy conversion", J. Mater. Chem. C 6, 9828 DOI:10.1039/c8tc02686f PDF
  • Z. Gu, S. Pandya, A. Samanta, S. Liu, G. Xiao, C. J. G. Meyers, A. R. Damodaran, H. Barak, A. Dasgupta, S. Saremi, A. Polemi, L. Wu, A. A. Podpirka, A. Will-Cole, C. J. Hawley, P. K. Davies, R. A. York, I. Grinberg, L. W. Martin, and J. E. Spanier, "Resonant domain-wall-enhanced tunable microwave ferroelectrics", Nature 560, 622–627 DOI:10.1038/s41586-018-0434-2 PDF
  • Shi Liu, R. E. Cohen, "Origin of Stationary Domain Wall Enhanced Ferroelectric Susceptibility", Phys. Rev. B 95, 094102 DOI:10.1103/PhysRevB.95.094102 PDF
  • S. Liu, F. Zheng, and A. M. Rappe, "Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid Heterocyclic Polymer", J. Phys. Chem. C 121, 6500-6507 DOI:10.1021/acs.jpcc.7b00374 PDF
  • S. Liu and R. E. Cohen, "Stable Charged Antiparallel Domain Walls in Hyperferroelectrics", J. Phys. Condens. Matter 29, 244003 DOI:10.1088/1361-648X/aa6f95 PDF
  • X. Wu, L. Z. Tan, X. Shen, T. Hu, K. Miyata, M. T. Trinh, R. Li, R. Coffee, S. Liu, D. A. Egger, I. Makasyuk, Q. Zheng, A. Fry, J. S. Robinson, M. D. Smith, B. Guzelturk, H. I. Karunadasa, X. Wang, X.-Y. Zhu, L. Kronik, A. M. Rappe, A. Lindenberg, "Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites", Science Advances 3, 1602388 DOI:10.1126/sciadv.1602388 PDF
  • A. R. Damodaran, S. Pandya, Y. Qi, S. Hsu, S. Liu, C. Nelson, A. Dasgupta, P. Ercius, C. Ophus, L. R. Dedon, J. C. Agar, H. Lu, J. Zhang, A. M. Minor, A. M. Rappe, and L. W. Martin, "Large Polarization Gradients and Temperature-Stable Responses in Compositionally-Graded Ferroelectrics", Nature Commun. 8,14961 DOI: 10.1038/ncomms14961 PDF
  • H. Lu, S. Liu, Z. Ye, S. Yasui, H. Funakubo, A. M. Rappe, and A. Gruverman, "Asymmetry in mechanical polarization switching", Appl. Phys. Lett. 110, 222903 DOI:10.1063/1.4983381 PDF
  • S. Liu and R. E. Cohen, "Multiscale Simulations of Defect Dipole-Enhanced Electromechanical Coupling at Dilute Defect Concentrations", Appl. Phys. Lett. 111, 082903 DOI:10.1063/1.4989670 PDF
  • H. Takenaka, I. Grinberg, S. Liu, and A. M. Rappe, "Slush-Like Polar Structures in Single Crystal Relaxors", Nature 546, 391 DOI:10.1038/nature22068 PDF
  • S. Liu and R. E. Cohen, "Origin of negative longitudinal piezoelectric effect", Phys. Rev. Lett. 119, 207601 DOI:10.1103/PhysRevLett.119.207601 PDF
  • S. Liu, Y. Kim, L. Z. Tan and A. M. Rapp, "Strain-Induced Ferroelectric Topological Insulator", Nano. Lett. 16, 1663-1668 DOI:10.1021/acs.nanolett.5b04545 PDF
  • S. Liu, F. Zheng, I. Grinberg, and A. M. Rappe, "Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites", J. Phys. Chem. Lett. 7, 1460 DOI:10.1021/acs.jpclett.6b00527 PDF
  • S. Dastidar, D. A. Egger, L. Z. Tan, S. B. Cromer, A. D. Dillon, S. Liu, L. Kronik, A. M. Rappe, and A. T. Fafarman, "High Chloride Doping Levels Stabilize the Perovskite Phase of Cesium Lead Iodide", Nano. Lett. 16, 3563 DOI:10.1021/acs.nanolett.6b00635 PDF
  • S. Liu, I. Grinberg, and A. M. Rappe, "Intrinsic Ferroelectric Switching from First Principles", Nature 534, 360 DOI:10.1038/nature18286 PDF
  • S. Liu and R. E. Cohen, "Response of Methylammonium Lead Iodide to External Stimuli and Caloric Effects from Molecular Dynamics Simulations", J. Phys. Chem. C 120, 17274 DOI:10.1021/acs.jpcc.6b06416 PDF
  • L. Z. Tan, F. Zheng, S. M. Young, F. Wang, S. Liu and A. M. Rappe, "Shift Current Bulk Photovoltaic Effect in Polar Materials—Hybrid and Oxide Perovskites and Beyond", npj Comput. Mater. 2, 16026 DOI:10.1038/npjcompumats.2016.26 PDF
  • F. Chen, Y. Zhu, S. Liu, H. Y. Hwang, et al, "Ultrafast terahertz-field-driven ionic response in ferroelectric BaTiO3", Phys. Rev. B 94, 180104(R) DOI:10.1103/PhysRevB.94.180104 PDF
  • Y. Qi, S. Liu, I, Grinberg, and A. M. Rappe, "Atomistic Description for Temperature-Driven Phase Transitions in BaTiO3", Phys. Rev. B 94, 134308 DOI:10.1103/PhysRevB.94.134308 PDF
  • J. L. Hart, S. Liu, A. C. Lang, A. Hubert, A. Zukauskas, C. Canalias, R. Beanland, A. M. Rappe, M. Arredondo, and M. L. Taheri, "Electron-Beam-Induced Ferroelectric Domain Behavior in The Transmission Electron Microscope: Toward Deterministic Domain Patterning", Phys. Rev. B 94, 174104 DOI:10.1103/PhysRevB.94.174104 PDF
  • J. Tao. S. Liu, F. Zheng, and A. M. Rappe, "Quantum Pressure and Chemical Bonding: Influence of Magnetic Fields on Electron Localization", Phys. Rev. B Rapid Comm. 92, 060401 DOI:10.1103/PhysRevB.92.060401 PDF
  • F. Chen, J. Goodfellow, S. Liu, I. Grinberg, M. C. Hoffmann, A. R. Damodaran, Y. Zhu, P. Zalden, X. Zhang, I. Takeuchi, A. M. Rappe, L. W. Martin, H. Wen, and A. M. Lindenberg, "Ultra-fast Terahertz Gating of the Polarization and Giant Nonlinear Optical Response in BiFeO3 Thin Films", Adv. Mat. 27, 637 DOI:10.1002/adma.201502975 PDF
  • N. Z. Koocher, D. Saldana-Greco, F. Wang, S. Liu, and A. M. Rappe, "Polarization Dependence of Water Adsorption to CH3NH3PbI3 (001) Surface", J. Phys. Chem. Lett. 6, 4371 DOI:10.1021/acs.jpclett.5b01797 PDF
  • F. Zheng, L. Z. Tan, S. Liu, and A. M. Rappe, "Rashba Spin-Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3", Nano. Lett. 15, 779 DOI:10.1021/acs.nanolett.5b01854 PDF
  • F. Zheng, D. Saldana-Greco, S. Liu, A. M. Rapp, "Material Innovation in Advancing Organometal Halide Perovskite Functionality", J. Phys. Chem. Lett. 6, 486 DOI:10.1021/acs.jpclett.5b01830 PDF
  • M. L. Jablonski, S. Liu, C. Winkler, A. R. Damodaran, I. Grinberg, L. W. Martin, A. M. Rappe, and M. L., "Asymmetric Response of Ferroelastic Domain-Wall Motion Under Applied Bias", ACS Appl. Mater. Interfaces 8, 2935 DOI:10.1021/acsami.5b08312 PDF
  • C. Ma, Y. Hou, S. Liu, and G. Zhang, "Effect of Microphase Separation on the Protein Resistance of a Polymeric Surface", Langmuir 25, 9467-9472 DOI:10.1021/la900669p PDF
  • S. Liu, S. Srinivasan, M. C. Grady, M. Soroush, and A. M. Rappe, "Computational study of Cyclohexanone-Monomer Co-initiation Mechanism in Thermal Homo-polymerization of Methyl Acrylate and Methyl Methacrylate", J. Phys. Chem. A 116, 5537-5548 DOI:10.1021/jp2124394 PDF
  • N. Moghadam, S. Liu, S. Srinivasan, M. C. Grady, M. Soroush, and A. M. Rappe, "Computational Study of Chain Transfer to Monomer Reactions in High-Temperature Polymerization of Alkyl Acrylates", J. Phys. Chem. A 117, 2605-2618 DOI:10.1021/jp3100798 PDF
  • S. Liu, I. Grinberg, A. M. Rappe, "Development of A Bond-Valence Based Interatomic Potential for BiFeO3 for Accurate Molecular Dynamics Simulations", J. Phys.: Condens. Matter 25, 102202 DOI:doi:10.1088/0953-8984/25/10/102202 PDF
  • S. Liu, I. Grinberg, H. Takenaka, and A. M. Rappe, "Reinterpretation of Bond-Valence Model with Bond-Order Formalism: An Improved Bond-Valence Based Interatomic Potential for PbTiO3", Phys. Rev. B 88, 104102 DOI:10.1103/PhysRevB.88.104102 PDF
  • S. Liu, I. Grinberg, A. M. Rappe, "Exploration of The Intrinsic Inertial Response of Ferroelectric Domain Walls via Molecular Dynamics Simulations", Appl. Phys. Lett. 103, 232907 DOI:10.1063/1.4832421 PDF
  • S. Liu, S. Srinivasan, M. C. Grady, M. Soroush, and A. M. Rappe, "Backbiting and β-Scission Reactions in Free-radical Polymerization of Methyl Acrylate", Int. J. Quan. Chem. 114, 345 DOI:10.1002/qua.24572 PDF
  • S. Liu, S. Srinivasan, J. Tao, M. C. Grady, M. Soroush, and A. M. Rappe, "Modeling Spin-Forbidden Monomer Self-Initiation Reactions in Spontaneous Free-Radical Polymerization of Acrylates and Methacrylates", J. Phys. Chem. A 118, 9310 DOI:10.1021/jp503794j PDF
  • R. Xu, S. Liu, J. Karthik, A. R. Damodaran, I. Grinberg, A. M. Rappe, and L.W. Martin, "Ferroelectric Polarization Reversal via Successive Ferroelastic Transitions", Nature Mater. 14, 79 DOI:10.1038/nmat4119 PDF
  • N. Moghadam, S. Liu, S. Srinivasan, M. C. Grady, A. M. Rappe, and M. Soroush, "Theoretical Study of Intermolecular Chain Transfer to Polymer Reactions of Alkyl Acrylates", Ind. Eng. Chem. Res 54, 4148 DOI:10.1021/ie504110n PDF
  • S. Liu, F. Zheng, N. Z. Koocher, H. Takenaka, F. Wang, and A. M. Rappe, "Ferroelectric Domain Wall Induced Band-Gap Reduction and Charge Separation in Organometal Halide Perovskites", J. Phys. Chem. Lett. 6, 693 DOI:10.1021/jz502666j PDF
BOOK CHAPTER
  • “Multiscale Simulations of Domains”, Shi Liu, I. Grinberg, A. M. Rappe, Domain Walls: From Fundamental Properties to Nanotechnology Concepts, ISBN:978019886249
  • “Multiscale simulations of ferroelectric oxides”, Jiawei Huang, Zhuang Qian, Yihao Hu, Qisheng Yu and Shi Liu, Ferroelectrics: Advances in fundamental studies and emerging applications, Online ISBN: 978-0-7503-3975-9 • Print ISBN: 978-0-7503-3973-5 PDF
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