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

Article

关键词: GENERALIZED-GRADIENT-APPROXIMATION;    PROJECTOR AUGMENTED-WAVE;    AB-INITIO CALCULATIONS;    ULTRASOFT PSEUDOPOTENTIALS;    FERROMAGNETIC ORDER;    MAGNETIC-MOMENTS;    TOTAL-ENERGY;    V FILMS;    DENSITY;    EXCHANGE;   

DOI  :  10.1103/PhysRevB.63.172406

来源: SCIE

【 摘 要 】

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 less than or equal to N less than or equal to 15). The LSDA approximation leads to a nonmagnetic V(001) surface with both theoretical models in agreement (disagreement) with magnetooptical 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.

【 授权许可】

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