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- Ponomareva, A., et al.
(author)
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Ab initio investigations of surface magnetism in V-Mo
- 2004
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In: Journal of Magnetism and Magnetic Materials. - : Elsevier BV. - 0304-8853 .- 1873-4766. ; 272-276, s. 1198-1200
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Journal article (peer-reviewed)abstract
- Magnetic properties of the (0 0 1) 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 (1 0 0) surface of uniformly random and segregated Mo-V alloys is magnetic. The magnetism of the V monolayer on the Mo(0 0 1) 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.
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