Abstract
AbstractThe geometric and electronic structures of clean TiC(001) surface were investigated using first principles calculations based on generalized gradient approximation density functional theory. The structural optimization of the surface shows that the C and Ti atoms on the top layer move outward and inward, respectively. The results of the band structure calculation indicate that the “active” surface states of TiC(001) surface located around 2.3 eV below Fermi level are originated from 2pz orbital of surface C atoms. Furthermore, the influence of the surface relaxation on the electronic structures, including the charge densities, work functions and surface core level shifts are also discussed in the paper.
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