Electronic bonding and optical properties of the H[sub 2]-H[sub 2]O phase at high pressure

Journal Article · Thu Dec 15 00:00:00 EST 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.50.17709· OSTI ID:6769066

Xu, Y; Ching, W Y ^[1]

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1. Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)

The electronic structure and the optical properties of the cubic hydrate H[sub 2]-H[sub 2]O at high pressure are elucidated by means of first-principles local-density calculations. The results are compared with the [ital Ic] phase of ice. It is shown that the encapsulated H[sub 2] molecules interact weakly with the H[sub 2]O network. The valence-band structure is only slightly modified while the conduction band becomes very different. A number of important physical properties including the bulk modulus, optical-absorption spectrum, refractive index, pressure dependence of the gap, etc., are predicted for H[sub 2]-H[sub 2]O.

• DOE Contract Number: FG02-84ER45170
• OSTI ID: 6769066
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 50:23; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
HYDROGEN
ELECTRONIC STRUCTURE
WATER
BONDING
CRYSTALS
CUBIC LATTICES
ENERGY GAP
HYDRATES
OPTICAL PROPERTIES
PRESSURE DEPENDENCE
REFRACTIVE INDEX
VERY HIGH PRESSURE
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELEMENTS
FABRICATION
HYDROGEN COMPOUNDS
JOINING
NONMETALS
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
360606* - Other Materials- Physical Properties- (1992-)
661300 - Other Aspects of Physical Science- (1992-)