Abstract
Using the first principles ground state method, the electronic properties of single Fe dopant in bulk and GaAs(110) surface are studied. Our calculations show that on-site correlations have significant effects on local geometrical and electronic structures for both bulk GaAs and GaAs(110) surface. Both t2g and eg orbitals of Fe impurity are split by on-site correlations and surface effects. Moreover, our calculated local density of states (LDOS), topography of in-gap states and valence band states based on DFT+U method agree well with experiments. Our calculated LDOS for Fe impurity on the GaAs(110) surface presents several electronic states above and below the Fermi level, and these states can be well interpreted with the hybridization between Fe 3d orbitals and p-like orbitals of host atoms.
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