Dipole-Quadrupole Interactions and the Nature of Phase III of Compressed Hydrogen

1999/09/27 by Jorge Kohanoff, Sandro Scandolo, Stefano de Gironcoli +1 · 1 citation
Chemistry · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Chemical Physics Studies #Atomic physics #Condensed matter physics #Dipole #Infrared #Materials science #Molecular Spectroscopy and Structure #Molecular dynamics #Molecular physics #Molecular vibration #Molecule #Perturbation theory (quantum mechanics) #Phase (matter) #Phase boundary #Phase transition #Phonon #Physics #Quadrupole #Quantum mechanics #Quantum, superfluid, helium dynamics #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevlett.83.4097

4 pages, 3 figures. To appear in Phys. Rev. Lett

arxiv created 1999/09/27 · openalex publication_date 1999/11/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

A new class of strongly infrared (IR) active structures is identified for phase III of compressed molecular H₂ by constant-pressure ab initio molecular dynamics and density-functional perturbation calculations. These are planar quadrupolar structures obtained as a distortion of low-pressure quadrupolar phases, after they become unstable at about 150 GPa due to a zone boundary soft phonon. The nature of the II-III transition and the origin of the IR activity are rationalized by means of simple electrostatics, as the onset of a stabilizing dipole-quadrupole interaction.

Citations

• Ultrahigh-pressure transitions in solid hydrogen
• Density-functional approximation for the correlation energy of the inhomogeneous electron gas
• Special points for Brillouin-zone integrations
• Self-interaction correction to density-functional approximations for many-electron systems
• On the Possibility of a Metallic Modification of Hydrogen
• Solid Molecular Hydrogen: The Broken Symmetry Phase

Cited by

• Hexagonal structure of phase III of solid hydrogen