Electronic structure, superconductivity, and magnetism in the C15 compounds ZrV/sub 2/, ZrFe/sub 2/, and ZrCo/sub 2/
We have calculated the self-consistent paramagnetic electronic structure of cubic Laves-phase ZrV/sub 2/, ZrFe/sub 2/, and ZrCo/sub 2/, using the augmented-plane-wave method and the local-density-theory form of exchange-correlation potential. Using the mean-field Stoner theory, we have determined the spin susceptibilities and magnetic moments of these compounds. We find that ZrV/sub 2/ remains paramagnetic but with large Stoner enhancement, while the system Zr(Fe/sub 1-x/Co/sub x/)/sub 2/ is ferromagnetic for 0< or =x< or approx. =0.5, in agreement with experiment. However, the Stoner theory yields an average magnetic moment which is generally much too small. The electron-phonon interaction has been calculated and, using estimates of the phononic properties from specific-heat measurements, we compare the theoretical estimates of the superconducting transition temperature with experiment. For ZrV/sub 2/, we have found that it is crucial to account for the drop in density of states at the Fermi energy due to the structural phase transition in this material (cubic to rhombohedral at T/sub m/approx.100 K). Estimates of this drop (approx.30%) have been obtained by analyzing the temperature-dependent spin susceptibility above and below T/sub m/.
- Research Organization:
- Naval Research Laboratory, Washington, DC 20375
- OSTI ID:
- 6133510
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Vol. 27:11
- Country of Publication:
- United States
- Language:
- English
Similar Records
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/
Magnetism and superconductivity in C15 compounds from self-consistent band calculations. [TiBe/sub 2/, ZrZn/sub 2/, ZrV/sub 2/, YaL/sub 2/]
Related Subjects
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COBALT ALLOYS
ELECTRONIC STRUCTURE
MAGNETIC PROPERTIES
SUPERCONDUCTIVITY
IRON ALLOYS
ZIRCONIUM ALLOYS
VANADIUM ALLOYS
CUBIC LATTICES
ELECTRON CORRELATION
ELECTRON-PHONON COUPLING
EXCHANGE INTERACTIONS
LAVES PHASES
MAGNETIC MOMENTS
MAGNETIC SUSCEPTIBILITY
SELF-CONSISTENT FIELD
TRANSITION TEMPERATURE
ALLOYS
CORRELATIONS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
INTERACTIONS
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES
360104* - Metals & Alloys- Physical Properties
656102 - Solid State Physics- Superconductivity- Acoustic
Electronic
Magnetic
Optical
& Thermal Phenomena- (-1987)