Electronic structure of hcp lutetium

Technical Report · Wed Dec 01 04:00:00 EST 1982

OSTI ID:6880096

Tibbetts, T A

The electronic structure of hcp lutetium was calculated by means of the Linearized Augmented Plane Wave-including Spin-Orbit coupling (SO-LAPW) band structure method, providing a fully relativistic self-consistent prototypical paramagnetic heavy rare earth Fermi surface. The calculated band structure, density of states, Fermi surface, susceptibility, and magnetic form factor are presented and compared with the results of dHvA, specific heat, susceptibility, and induced neutron magnetic form factor experiments. Good agreement is found between experiment and theory, although instability of the 4f-band position remains a problem. Additionally, it is felt that improvements in the exchange-correlation potential and in the Muffin-Tin potential approximation will improve the convergence of the method and the quality of the results.

• Research Organization: Ames Lab., IA (USA)
• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 6880096
• Report Number(s): IS-T-1027; ON: DE83004866
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
656000 -- Condensed Matter Physics
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BAND THEORY
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DATA
ELECTROMAGNETIC FORM FACTORS
ELECTRONIC SPECIFIC HEAT
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
ENERGY-LEVEL DENSITY
FERMI LEVEL
FORM FACTORS
HCP LATTICES
HEXAGONAL LATTICES
INFORMATION
LUTETIUM
MAGNETIC PROPERTIES
MAGNETIC SUSCEPTIBILITY
METALS
MUFFIN-TIN POTENTIAL
NUMERICAL DATA
PARTICLE PROPERTIES
PHYSICAL PROPERTIES
POTENTIALS
RARE EARTHS
SPECIFIC HEAT
THEORETICAL DATA
THERMODYNAMIC PROPERTIES