A First-Principles Study on Surface Magnetism of NixPd1?x (x = 0, 0.5, and 1.0) Overlayers on Cu(001) and Cu3Au(001)

✍ Scribed by Gee Kim, In ;Il Lee, Jae ;Hong, Soon C.

• Publisher: John Wiley and Sons
• Year: 2002
• Tongue: English
• Weight: 82 KB
• Volume: 189
• Category: Article
• ISSN: 0031-8965
• DOI: 10.1002/1521-396x(200202)189:3<697::aid-pssa697>3.0.co;2-g

✦ Synopsis

We have performed first-principles calculations for the electronic structures of Ni 1--x Pd x / Cu 3 Au(001), interfacing at Cu layer by use of the all-electron full-potential linearized augmented plane wave (FLAPW) method, within the generalized gradient approximation (GGA). Ni/Cu(001) with the same lattice constant of Cu 3 Au(001) has been also calculated for comparison. It is interesting to find that calculated magnetic moments of Ni and Ni 1--x Pd x overlayers on Cu(001) and Cu 3 Au(001) depend on their substrates and atomic sites. From the calculated layer-projected density of states (DOS), we found that the details of DOS near the Fermi level are varied delicately with their atomic sites due to band hybridization with the subsurface atoms.