Electronic and magnetic structure of the (001) surfaces of V, Cr, and V/Cr

Article

关键词: GENERALIZED-GRADIENT-APPROXIMATION;    TRANSITION-METAL SURFACES;    PLANE-WAVE METHOD;    TOTAL-ENERGY;    FERROMAGNETIC ORDER;    VANADIUM FILMS;    ALL-ELECTRON;    ANTIFERROMAGNETISM;    MONOLAYERS;    CHROMIUM;   

DOI  :  10.1103/PhysRevB.62.R11937

来源: SCIE

【 摘 要 】

We investigate the magnetic and structural properties of the (001) surfaces of V, Cr, and one monolayer V on Cr in density-functional theory in the local spin-density and the generalized gradient approximation. For both exchange-correlation potentials the surface magnetic moment of Cr is very large (2.6 mu (B)) and the V surface is nonmagnetic. One monolayer V on Cr exhibits also a large magnetic moment (2.1 mu (B)) but reduces the Cr moment drastically. The importance of the surface moment on the spin-density wave of Cr is discussed. While some of the discrepancies between theory and experiment are cured by the generalized gradient corrections, several difficulties remain.

【 授权许可】

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