title: Oxygen at high pressures: a theoretical approach to monoatomic phases.
abstract: We have studied the ζ-phase of solid oxygen using the generalized gradient approximation in the density functional approach. Calculations of total energies and pressures have been carried out for the prototype of diatomic ζ-phase and other hypothetical monoatomic crystal structures. The diatomic phase was found to be stable over a wide range of pressure (100-2000 GPa). The stacking of molecular layers is discussed in comparison with the available experimental data.
authors.affiliation: Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa 920-1192, Japan.
authors.forename: T
authors.initials: T
authors.lastname: Oda
authors.forename: K
authors.initials: K
authors.lastname: Sugimori
authors.forename: H
authors.initials: H
authors.lastname: Nagao
authors.forename: I
authors.initials: I
authors.lastname: Hamada
authors.forename: S
authors.initials: S
authors.lastname: Kagayama
authors.forename: M
authors.initials: M
authors.lastname: Geshi
authors.forename: H
authors.initials: H
authors.lastname: Nagara
authors.forename: K
authors.initials: K
authors.lastname: Kusakabe
authors.forename: N
authors.initials: N
authors.lastname: Suzuki