Electronic and structural properties of Lu under pressure: Relation to structural phases of the rare-earth metals

Journal Article · Tue Jul 15 00:00:00 EDT 1986 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.34.654· OSTI ID:5535208

Min, B I; Oguchi, T; Jansen, H J.F.; Freeman, A J

Ground-state electronic and structural properties of Lu under pressure are investigated with use of the self-consistent all-electron total-energy linear muffin-tin orbital band-structure method within a local-density-functional approximation. Pressure-induced structural transitions are found to occur in the following sequence: hcp--(Sm-type)--dhcp--fcc, which is the same as that observed in the crystal structures of the trivalent rare-earth metals with decreasing atomic number. This structural transition is correlated with the increase in the number of d-italic electrons under pressure.

• Research Organization: Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60201
• OSTI ID: 5535208
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Vol. 34:2
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
LUTETIUM
CRYSTAL-PHASE TRANSFORMATIONS
ELECTRONIC STRUCTURE
BAND THEORY
DENSITY
ELECTRON CORRELATION
ENERGY
EXCHANGE INTERACTIONS
FCC LATTICES
FUNCTIONALS
GROUND STATES
HCP LATTICES
MUFFIN-TIN POTENTIAL
PRESSURE DEPENDENCE
RELATIVISTIC RANGE
SELF-CONSISTENT FIELD
VERY HIGH PRESSURE
CORRELATIONS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELEMENTS
ENERGY LEVELS
ENERGY RANGE
FUNCTIONS
HEXAGONAL LATTICES
INTERACTIONS
METALS
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
POTENTIALS
RARE EARTHS
360104* - Metals & Alloys- Physical Properties