Is the vanadium(001) surface magnetic? Pseudopotential toward all-electron calculations.

The spin polarization of the vanadium(001) surface is studied by means of first-principles generalized gradient approximation (GGA) calculations within the linear combination of atomic orbitals (LCAO) code Siesta and the norm-conserving pseudopotentials of Troullier–Martins. Whereas the conventional valence 4s23d3 pseudopotential, including nonlinear core corrections (NLCC), leads to a high surface polarization for the 7-, 9-, and 15-layer (001) films of V (with and without relaxation), treating explicitly as valence electrons, the semicore 3p6 state we obtain is a considerable reduction of the magnetic moment at the surface, which became nonmagnetic for the relaxed 15-layer film, in agreement with recent all-electron GGA first-principles calculations. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 [ABSTRACT FROM AUTHOR]