We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice cons...We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice constant and bulk modulus of p-SiC crystal are in excellent agreement with experimental data. The atomic and electronic structure of β-SiC(110) surface has been calculated by employing the slab and supercell model. It is found that the surface is characterized by a top-layer bond-length-contracting rotation relaxation in which the Si-surface atom moves closer towards the substrate while the C-surface atom moves outward. This relaxation is analogous to that of Ⅲ-Ⅴ semiconductor surface. The driving mechanism for this atomic rearrangement is that the Si atom tends to a planar sp2-like bonding situation with its three N neighbors and the N atom tends to a p3-like bonding with its three Si neighbors. Furthermore, surface relaxation induces the change from metallic to semiconducting展开更多
The growth of Gd film on Ni(110) surfaco was studied by synchrotron radiation photoemission spectroscopy and XPS techniques. It is revealed that in the coverage range of 0—0.22 nm Gd4f core level showed a single-peak...The growth of Gd film on Ni(110) surfaco was studied by synchrotron radiation photoemission spectroscopy and XPS techniques. It is revealed that in the coverage range of 0—0.22 nm Gd4f core level showed a single-peak structure, therefore Gd film grows over Ni(110) in the layer-by-layer mode. However, when Gd coverage was larger than 0.22, nm the Gd4f peak turned gradually into double-peak and a double-peak structure with 2.3 eV separation was formed at 1.51 nm, meanwhile similar phenomenon was observed in the Gd4d XPS spectra. It is suggested that the double-peak structure of Gd4f was derived from the growth of Gd film in cluster mode and the Gd atomic clusters may exhibit different electronic states from Gd metal owing to their special structures. The Gd4f double-peak evolved into a single-peak on annealing at 600 K, implying that Gd clusters are thermodynamically unstable.展开更多
基金This work was supported by the National Natural Science Foundation of China (Grant No. 50132040)the High-level College Research Institution of the University of Science & Technology of China.
文摘We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice constant and bulk modulus of p-SiC crystal are in excellent agreement with experimental data. The atomic and electronic structure of β-SiC(110) surface has been calculated by employing the slab and supercell model. It is found that the surface is characterized by a top-layer bond-length-contracting rotation relaxation in which the Si-surface atom moves closer towards the substrate while the C-surface atom moves outward. This relaxation is analogous to that of Ⅲ-Ⅴ semiconductor surface. The driving mechanism for this atomic rearrangement is that the Si atom tends to a planar sp2-like bonding situation with its three N neighbors and the N atom tends to a p3-like bonding with its three Si neighbors. Furthermore, surface relaxation induces the change from metallic to semiconducting
文摘The growth of Gd film on Ni(110) surfaco was studied by synchrotron radiation photoemission spectroscopy and XPS techniques. It is revealed that in the coverage range of 0—0.22 nm Gd4f core level showed a single-peak structure, therefore Gd film grows over Ni(110) in the layer-by-layer mode. However, when Gd coverage was larger than 0.22, nm the Gd4f peak turned gradually into double-peak and a double-peak structure with 2.3 eV separation was formed at 1.51 nm, meanwhile similar phenomenon was observed in the Gd4d XPS spectra. It is suggested that the double-peak structure of Gd4f was derived from the growth of Gd film in cluster mode and the Gd atomic clusters may exhibit different electronic states from Gd metal owing to their special structures. The Gd4f double-peak evolved into a single-peak on annealing at 600 K, implying that Gd clusters are thermodynamically unstable.
