Electronic Structures of V Overlayers on Nb(001) and Ta(001) Surfaces

초록

vanadium (V) overlayer on various substrates has been attracted much attention, because the electronic structures of V reveal diverse features under various conditions. Khalifeh [1] investigated the electronic structures of the V overlayers on Nb(001) surface using a real space tight-binding apprach of the Hubbard-type Hamiltonian. He found that the V overlayers have large magnetic moments (~2.0 bohrmagneton) and couple antiferromagnetically to substrate. Recently, Bryk et al. [2] investigated the magnetism of the V(001) surface by using the pseudopotential methoc in the generalized gradient approximation (GGA) and obtained a large magnetic moment (1.45 bohrmagneton) at the surface V. In this paper, we present the electronic structures of V overlayers on Nb(001) and Ta(001) surfaces by using a precise first-principles calculation in terms of the all-electron full-potential linearized augmented plane wave (FLAPW) method [3] within the GGA and report that they are nonmagnetic. 1. J. Khalifeh, J. Magn. Magn. Mater. 168 (1997) 25. 2. T. Bryk, D. M. Bylander and L. Kleinman, Phys. Rev. B 61 (2000) R3780. 3. E. Wimmer, H. Krakauer, M. Weinert and A. J. Freeman, Phys. Rve. B 24 (1981) 864; M. Weinert, E. Wimmer and A. J. Freeman, Phys. Rev. B 26 (1982) 4571.