Experimentally, it is known that lithium undergoes a metal to semiconductor transition at about 80 GPA and a reentrant semiconductor to metal transition near 120 GPA. This unusual behaviour has been attributed to the formation of high-pressure electrides in the Li-\textit{Aba}2 phase. Using the accurate wave function based quantum Monte Carlo (DMC) method, we show that the valence charge distribution of the Li-\textit{Aba}2 phase is incompatible with an insulating or semiconducting ground state. At DMC level, the most stable phase at 100 GPA is an orthorhombic oP24 structure with Pbca symmetry whose valence charge density shows an electride paired distribution, in correspondence with the theoretical predictions of Neaton and Ashcroft [Nature 00, 141 (1999)]. Here, we propose the electride pairing in the oP24-(Pbca) phase as the origin of the semiconducting behaviour observed in diamond anvil cell experiments.
Mobile chemical cage: Revealing the origin of anomalous lithium diffusion in liquid $Li_{17}Pb_{83}$ alloy
College of nuclear science and technology, Harbin Engineering University（哈尔滨工程大学核科学与技术学院）；Metallurgical Research Institute, China North Nuclear Fuel Co.,Ltd（中国北方核燃料有限公司冶金研究所）
Lithium and Vanadium Intercalation into Bilayer V2Se2O: Ferrimagnetic-Ferroelastic Multiferroics and Anomalous and Spin Transport
Huazhong University of Science and Technology（华中科技大学）；Shandong Normal University（山东师范大学）；Chongqing University of Posts and Telecommunications（重庆邮电大学）；University of Wollongong（伍伦贡大学）；Florida State University（佛罗里达州立大学）；National High Magnetic Field Laboratory（国家强磁场实验室）
Origin of anomalous p-type conductivity in monolayer Fe-doped MoS2
Electron Microscopy Centre of Lanzhou University, Lanzhou University（兰州大学电子显微镜中心）；Information Materials and Intelligent Sensing Laboratory of Anhui Province, Center of Free Electron Laser and High Magnetic Field, Institutes of Physical Science and Information Technology, Anhui University（安徽大学物理科学与信息技术学院）；School of Physical Science and Technology, Lanzhou University（兰州大学物理科学与技术学院）；School of Chemistry, Faculty of Science, The University of Sydney（悉尼大学理学院化学系）；Yunnan Key Laboratory of Electromagnetic Materials and Devices, School of Materials and Energy, Yunnan University（云南大学材料能源学院）；Electron Microscopy Center, Yunnan University（云南大学电子显微镜中心）；State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences（中国科学院兰州化学物理研究所）
Strain induced magnetic phase transition and anomalous transport phenomena in RuO$_2$ and MnF$_2$
Jiangsu Normal University（江苏师范大学）；Beijing Institute of Technology（北京理工大学）；Anhui Normal University（安徽师范大学）；Tianjin Renai College（天津仁爱学院）；Tiangong University（天津工业大学）
