Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1801097 | Journal of Magnetism and Magnetic Materials | 2009 | 4 Pages |
Abstract
Calculations using the density functional theory, norm-conserving pseudopotentials and the generalized gradient approximation are performed for vanadium (V) and tantalum (Ta) clean surfaces, and the V/Ta(0 0 1) system. Vanadium and Ta(0 0 1) clean surfaces are found to be nonmagnetic with large inward relaxations of 9.81% and 11.19%, respectively, in good agreement with experiment and other calculations. However, we obtained an appreciable magnetic moment of 2.24 μB for the V monolayer in the V/Ta(0 0 1) system. The inward relaxation is reduced to 6.01% for the V overlayer on Ta(0 0 1) as a result of its spin polarization. An
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Authors
A.A. Ramanathan, J.M. Khalifeh, B.A. Hamad,