Electronic structure in amorphous CuxZr1-xalloys
- 1 December 1982
- journal article
- Published by IOP Publishing in Journal of Physics F: Metal Physics
- Vol. 12 (12) , L251-L254
- https://doi.org/10.1088/0305-4608/12/12/002
Abstract
The electronic structure of amorphous CuxZr1-x (x=0.65, 0.50 and 0.35) alloys is calculated for realistic, structurally relaxed models by using the linear muffin-tin orbital method in the atomic sphere approximation and the recursion method. The orbitals of the Cu 3d and 4s and the Zr 4d and 5s electrons are included in the calculation and the electronic charge density is determined self-consistently. The hybridised mixing between the Cu 3d and Zr 4d states can be seen and the calculated density of states agrees well with the observed XPS and UPS data. The observed change of the Zr-Zr distance depending on the Cu contents is attributed to charge transfer into the Zr 4d band.Keywords
This publication has 9 references indexed in Scilit:
- On the electronic structure of transition-transition metal glassesJournal of Physics F: Metal Physics, 1982
- Electronic structure in amorphous Fe, FexP1-xand FexBi1-xJournal of Physics F: Metal Physics, 1982
- Varying d-band splitting in glassy transition metal alloysSolid State Communications, 1980
- New Type of-Band-Metal Alloys: The Valence-Band Structure of the Metallic Glasses Pd-Zr and Cu-ZrPhysical Review Letters, 1979
- Structure of glassy Zr-Cu and Nb-Ni alloysPhysica Status Solidi (a), 1979
- Photoemission on a Cu-Zr glassy metalSolid State Communications, 1978
- Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalismPhysical Review B, 1976
- Linear methods in band theoryPhysical Review B, 1975
- Electronic structure based on the local atomic environment for tight-binding bands. IIJournal of Physics C: Solid State Physics, 1975