Self-consistent full-potential linearized-augmented-plane-wave local-density electronic-structure studies of magnetism and superconductivity in C15 compounds: ZrZn/sub 2/ and ZrV/sub 2/
The electronic structure and properties of the cubic Laves phase (C15) compounds ZrZn/sub 2/ and ZrV/sub 2/ have been determined using our all-electron full-potential linearized-augmented-plane-wave (FLAPW) method for bulk solids. The computations were performed in two stages: (i) self-consistent warped muffin tin and (ii) self-consistent full potential. Spin-orbit coupling was included after either stage. The effects of the inclusion of the nonspherical terms inside the muffin tins on the eigenvalues is found to be small (of order 1 mRy). However, due to the fact that some of the bands near the Fermi level are flat, this effect leads to a much higher value of the density of states at E/sub F/ in ZnZr/sub 2/. The most important difference between the materials ZrZn/sub 2/ and ZrV/sub 2/ is the position of the d bands derived from the Zr and V atoms. Consequently, these materials have completely different Fermi surfaces. We have investigated the magnetic properties of these compounds by evaluating their generalized Stoner factors and found agreement with experiment. Our results for the superconducting transition temperature for these materials is found to be strongly dependent on the spin fluctuation parameter ..mu../sub sp/. Of course, because of the magnetic transition, superconductivity cannot be observed in ZnZr/sub 2/.
- Research Organization:
- Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60201
- OSTI ID:
- 5289227
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 37:7; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360104* -- Metals & Alloys-- Physical Properties
656100 -- Condensed Matter Physics-- Superconductivity
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALLOYS
CALCULATION METHODS
COUPLING
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY-LEVEL DENSITY
FERMI LEVEL
INTERMEDIATE COUPLING
L-S COUPLING
LAVES PHASES
MAGNETIC PROPERTIES
PHYSICAL PROPERTIES
POTENTIALS
SUPERCONDUCTIVITY
THERMODYNAMIC PROPERTIES
TRANSITION TEMPERATURE
VANADIUM ALLOYS
ZINC ALLOYS
ZIRCONIUM ALLOYS