title: Stable Lithium Argon compounds under high pressure.
abstract: High pressure can fundamentally alter the bonding patterns of chemical elements. Its effects include stimulating elements thought to be "inactive" to form unexpectedly stable compounds with unusual chemical and physical properties. Here, using an unbiased structure search method based on CALYPSO methodology and density functional total energy calculations, the phase stabilities and crystal structures of Li-Ar compounds are systematically investigated at high pressure up to 300 GPa. Two unexpected LimArn compounds (LiAr and Li3Ar) are predicted to be stable above 112 GPa and 119 GPa, respectively. A detailed analysis of the electronic structure of LiAr and Li3Ar shows that Ar in these compounds attracts electrons and thus behaves as an oxidizing agent. This is markedly different from the hitherto established chemical reactivity of Ar. Moreover, we predict that the P4/mmm phase of Li3Ar has a superconducting transition temperature of 17.6 K at 120 GPa.
authors.affiliation: Beijing Computational Science Research Center, Beijing 100084, P. R. China.|College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, P. R. China.
authors.forename: Xiaofeng
authors.initials: X
authors.lastname: Li
authors.affiliation: Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh EH9 3FD, United Kingdom.
authors.forename: Andreas
authors.initials: A
authors.lastname: Hermann
authors.affiliation: Beijing Computational Science Research Center, Beijing 100084, P. R. China.|College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, P. R. China.
authors.forename: Feng
authors.initials: F
authors.lastname: Peng
authors.affiliation: Beijing Computational Science Research Center, Beijing 100084, P. R. China.
authors.forename: Jian
authors.initials: J
authors.lastname: Lv
authors.affiliation: State Key Lab of Superhard Materials, Jilin University, Changchun 130012, Peoples Republic of China.
authors.forename: Yanchao
authors.initials: Y
authors.lastname: Wang
authors.affiliation: State Key Lab of Superhard Materials, Jilin University, Changchun 130012, Peoples Republic of China.
authors.forename: Hui
authors.initials: H
authors.lastname: Wang
authors.affiliation: Beijing Computational Science Research Center, Beijing 100084, P. R. China.|State Key Lab of Superhard Materials, Jilin University, Changchun 130012, Peoples Republic of China.
authors.forename: Yanming
authors.initials: Y
authors.lastname: Ma