Ab initio investigations of surface magnetism in V–Mo

Magnetic properties of the (001) surface of pure vanadium and disordered binary Mo–V alloys have been investigated from the first-principles by means of the LMTO-GF-CPA technique, the fixed spin moment method, and the direct exchange Monte-Carlo statistical mechanics simulations. The binary alloys,...

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Bibliographic Details
Published in:Journal of magnetism and magnetic materials 2004-05, Vol.272-276, p.1198-1200
Main Authors: Ponomareva, A.V., Isaev, E.I., Pourovskii, L.V., Vekilov, Yu.Kh, Johansson, B., Abrikosov, I.A.
Format: Article
Language:English
Subjects:
binary-alloys
Magnetism
Random alloy
Segregation
TECHNOLOGY
TEKNIKVETENSKAP
total-energy
v surface
vanadium
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Summary:Magnetic properties of the (001) surface of pure vanadium and disordered binary Mo–V alloys have been investigated from the first-principles by means of the LMTO-GF-CPA technique, the fixed spin moment method, and the direct exchange Monte-Carlo statistical mechanics simulations. The binary alloys, as well as pure constituent metals, are nonmagnetic in the bulk. However, we have shown that the (100) surface of uniformly random and segregated Mo–V alloys is magnetic. The magnetism of the V monolayer on the Mo(001) surface has also been studied. In particular, the surface relaxation effect has resulted in a reduction of the magnetic moments for V atoms, but the surface magnetism is still present in the system. Including of semi-core states as valence ones does not alter this conclusion.
ISSN:0304-8853
1873-4766
DOI:10.1016/j.jmmm.2003.12.045