Ab initio pseudopotential study of structural and high-pressure properties of SiC
Journal Article
·
· Phys. Rev. B: Condens. Matter; (United States)
An ab initio pseudopotential method is used to study the structural properties of SiC at low and high pressures. For cubic SiC, the calculated ground-state properties, such as the equilibrium lattice constant, bulk modulus, and cohesive energy, are in good agreement with experiment. The indirect band gap of cubic SiC is predicted to decrease with increasing pressure; this behavior is similar to Si but not to C. To study the structural phase stability at high pressures, the rocksalt and tetragonal ..beta..-Sn phases are considered. Our calculations suggest that the zinc-blende structure of SiC transforms into the rocksalt phase under a hydrostatic pressure of 660 +- 50 kbar. The calculated value should be regarded as an upper bound for the pressure of a structural phase transition from the zinc blende. The valence-charge distribution for cubic SiC resembles those for other zinc-blende semiconductors.
- Research Organization:
- Department of Physics, University of California, Berkeley, California 94720 and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
- OSTI ID:
- 6045664
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 35:15; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360602 -- Other Materials-- Structure & Phase Studies
360603* -- Materials-- Properties
CARBIDES
CARBON COMPOUNDS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
ELASTICITY
ENERGY GAP
ENERGY LEVELS
GROUND STATES
LATTICE PARAMETERS
MECHANICAL PROPERTIES
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
SELF-CONSISTENT FIELD
SILICON CARBIDES
SILICON COMPOUNDS
TENSILE PROPERTIES
TETRAGONAL LATTICES
VERY HIGH PRESSURE
360602 -- Other Materials-- Structure & Phase Studies
360603* -- Materials-- Properties
CARBIDES
CARBON COMPOUNDS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
ELASTICITY
ENERGY GAP
ENERGY LEVELS
GROUND STATES
LATTICE PARAMETERS
MECHANICAL PROPERTIES
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
SELF-CONSISTENT FIELD
SILICON CARBIDES
SILICON COMPOUNDS
TENSILE PROPERTIES
TETRAGONAL LATTICES
VERY HIGH PRESSURE