A precise first-principles study on the non-existence of ferromagnetism in V monolayer on the Nb(001) surface

We report the non-existence of ferromagnetism in V monolayer on the Nb(0 0 1) surface, based on the result obtained by a precise all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). Precisely calculated total energy displays that the paramagnetic state is more stable than the ferromagnetic one. The calculated density of states reveals the microscopic origin of the non-existence of ferromagnetism in the V/Nb(0 0 1) system. The paramagnetic result of our precise calculation contradicts to those of the recent tight-binding calculation using Hubbard-type Hamiltonian by J. Khalifeh [J. Magn. Magn. Mater. 168 (1997) 25] that predicted magnetism of the V overlayers on the Nb(0 0 1) surface. (c) 2001 Elsevier Science B.V. All rights reserved.