| Summary: | Work functions and magnetic moments of C adsorbed Cr/Fe(001) surfaces with different C coverages θ and magnetic alignments (parallel or antiparallel) between Cr and Fe atom moments are investigated using first-principles methods based on density functional theory. The calculated results reveal that the spin configuration plays a significant role in determining the work function of the systems. The work functions of the systems with parallel states are evidently larger than those with antiparallel states. Moreover, for θ≤0.5 ML, with increasing value of θ, the work function increases from 4.23 eV to 5.13 eV for antiparallel states and from 4.47 eV to 5.44 eV for parallel states. While for θ>0.5 ML, the work function decreases with increasing value of θ. It can be also found that, for θ≤0.5 ML, the smaller the Cr and Fe magnetic moments are, the lower the Fermi energy EF is and the larger the work functions of the systems are. Based on analysis and discussion, we conclude that the changes of the work functions and magnetic moments are mainly determined by those of Fermi level and density of state (DOS) induced by the spin polarization, the electron transfer and the surface structure. Our work strongly suggests that controlling the magnetic states is a promising way for modulating the work function of magnetic metal gate.
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