title: Structural characterization of slightly boron-deficient LiB, LiB0.9 and LiB0.8, under pressure.
abstract: Results of computational investigations of two slightly boron-deficient lithium borides, LiB(0.9) and LiB(0.8), under pressure are reported. Structure predictions based on particle swarm optimization reveal that at low pressure both compositions adopt chain structures, as stoichiometric 1 : 1 LiB. With increasing pressure both undergo phase transitions to layered arrangements. The evolution of the structural parameters of these stoichiometries as a function of pressure and the results obtained from the enthalpies indicate that boron-deficient structures are more favoured than 1 : 1 LiB, even at zero pressure. Moreover, as pressure is increased a larger deficiency in B seems to be favoured.
authors.affiliation: Materia Kondentsatuaren Fisika Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsitatea, UPV/EHU, 644 Postakutxatila, 48080 Bilbo, Basque Country, Spain. Centro de Fisica de Materiales CSIC-UPV/EHU, 1072 Postakutxatila, E-20080 Donostia, Basque Country, Spain.
authors.forename: Ainhoa
authors.initials: A
authors.lastname: Suarez-Alcubilla
authors.forename: Idoia G
authors.initials: IG
authors.lastname: Gurtubay
authors.forename: Aitor
authors.initials: A
authors.lastname: Bergara