title: Persistence of covalent bonding in liquid silicon probed by inelastic x-ray scattering.
abstract: Metallic liquid silicon at 1787 K is investigated using x-ray Compton scattering. An excellent agreement is found between the measurements and the corresponding Car-Parrinello molecular dynamics simulations. Our results show persistence of covalent bonding in liquid silicon and provide support for the occurrence of theoretically predicted liquid-liquid phase transition in supercooled liquid states. The population of covalent bond pairs in liquid silicon is estimated to be 17% via a maximally localized Wannier function analysis. Compton scattering is shown to be a sensitive probe of bonding effects in the liquid state.
authors.affiliation: Institute of Space and Astronautical Science, Japan Aerospace Exploration Agency, Tsukuba, Ibaraki, Japan.
authors.forename: J T
authors.initials: JT
authors.lastname: Okada
authors.forename: P H-L
authors.initials: PH
authors.lastname: Sit
authors.forename: Y
authors.initials: Y
authors.lastname: Watanabe
authors.forename: Y J
authors.initials: YJ
authors.lastname: Wang
authors.forename: B
authors.initials: B
authors.lastname: Barbiellini
authors.forename: T
authors.initials: T
authors.lastname: Ishikawa
authors.forename: M
authors.initials: M
authors.lastname: Itou
authors.forename: Y
authors.initials: Y
authors.lastname: Sakurai
authors.forename: A
authors.initials: A
authors.lastname: Bansil
authors.forename: R
authors.initials: R
authors.lastname: Ishikawa
authors.forename: M
authors.initials: M
authors.lastname: Hamaishi
authors.forename: T
authors.initials: T
authors.lastname: Masaki
authors.forename: P-F
authors.initials: PF
authors.lastname: Paradis
authors.forename: K
authors.initials: K
authors.lastname: Kimura
authors.forename: T
authors.initials: T
authors.lastname: Ishikawa
authors.forename: S
authors.initials: S
authors.lastname: Nanao