title: Crossover from metal to insulator in dense lithium-rich compound CLi4.
abstract: At room environment, all materials can be classified as insulators or metals or in-between semiconductors, by judging whether they are capable of conducting the flow of electrons. One can expect an insulator to convert into a metal and to remain in this state upon further compression, i.e., pressure-induced metallization. Some exceptions were reported recently in elementary metals such as all of the alkali metals and heavy alkaline earth metals (Ca, Sr, and Ba). Here we show that a compound of CLi4 becomes progressively less conductive and eventually insulating upon compression based on ab initio density-functional theory calculations. An unusual path with pressure is found for the phase transition from metal to semimetal, to semiconductor, and eventually to insulator. The Fermi surface filling parameter is used to describe such an antimetallization process.
authors.affiliation: State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China; cuitian@jlu.edu.cn jinxilian@jlu.edu.cn hmao@carnegiescience.edu.
authors.forename: Xilian
authors.initials: X
authors.lastname: Jin
authors.affiliation: Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China;
authors.forename: Xiao-Jia
authors.initials: XJ
authors.lastname: Chen
authors.affiliation: State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China; cuitian@jlu.edu.cn jinxilian@jlu.edu.cn hmao@carnegiescience.edu.
authors.forename: Tian
authors.initials: T
authors.lastname: Cui
authors.affiliation: Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China; Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015; cuitian@jlu.edu.cn jinxilian@jlu.edu.cn hmao@carnegiescience.edu.
authors.forename: Ho-kwang
authors.initials: HK
authors.lastname: Mao
authors.affiliation: State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
authors.forename: Huadi
authors.initials: H
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
authors.forename: Quan
authors.initials: Q
authors.lastname: Zhuang
authors.affiliation: State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
authors.forename: Kuo
authors.initials: K
authors.lastname: Bao
authors.affiliation: College of Physics and Electronic Engineering, Nanyang Normal University, NanYang 473061, China.
authors.forename: Dawei
authors.initials: D
authors.lastname: Zhou
authors.affiliation: State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
authors.forename: Bingbing
authors.initials: B
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
authors.forename: Qiang
authors.initials: Q
authors.lastname: Zhou
authors.affiliation: State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
authors.forename: Zhi
authors.initials: Z
authors.lastname: He
keywords: antimetallization; high pressure; lithium-rich compound