All-electron and pseudopotential study of the spin-polarization of the V(001) surface: LDA versus GGA

R. Robles, J. Izquierdo, A. Vega, and L. C. Balbás
Phys. Rev. B 63, 172406 – Published 3 April 2001
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Abstract

The spin-polarization at the V(001) surface has been studied by using different local [local spin-density approximation (LSDA)] and semilocal [generalized gradient approximation (GGA]) approximations to the exchange-correlation potential of DFT within two ab initio methods: the all-electron tight-binding linear muffin-tin orbital atomic-sphere approximation and the pseudopotential linear combination of atomic orbitals code SIESTA (Spanish initiative for electronic simulations with thousands of atoms). A comparative analysis is performed first for the bulk and then for a N-layer V(001) film (7<~N<~15). The LSDA approximation leads to a nonmagnetic V(001) surface with both theoretical models in agreement (disagreement) with magneto-optical Kerr (electron-capture spectroscopy) experiments. The GGA within the pseudopotential method needs thicker slabs than the LSDA to yield zero moment at the central layer, giving a high surface magnetization (1.70 Bohr magnetons), in contrast with the nonmagnetic solution obtained by means of the all-electron code.

  • Received 2 October 2000

DOI:https://doi.org/10.1103/PhysRevB.63.172406

©2001 American Physical Society

Authors & Affiliations

R. Robles, J. Izquierdo, A. Vega, and L. C. Balbás

  • Departamento de Física Teórica, Atómica, Molecular y Nuclear, Universidad de Valladolid, E-47011 Valladolid, Spain

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Vol. 63, Iss. 17 — 1 May 2001

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