Yang Chun, Yu Yi, Li Yanrong, Liu Yonghua. The Relaxation of α-Al2O3(0001) Surface Impacts on Its Electronic States[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 537-542. doi: 10.1088/1674-0068/17/5/537-542
Citation: Yang Chun, Yu Yi, Li Yanrong, Liu Yonghua. The Relaxation of α-Al2O3(0001) Surface Impacts on Its Electronic States[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 537-542. doi: 10.1088/1674-0068/17/5/537-542

The Relaxation of α-Al2O3(0001) Surface Impacts on Its Electronic States

doi: 10.1088/1674-0068/17/5/537-542
Funds:  Project supported by the Application and Basic Research of Sichuan province (02GY029-006)、 the Key Foundation of Sichuan province Education Bureau (2002A086) and National Natural Science Foundation of China (51310Z03).
  • Received Date: 2003-09-10
  • The relaxation and electronic structure of the α-Al2O3 (0001) super-cell (2×2) surface with single Al atoms layer-terminated are studied using ab initio quantum-mechanical calculations based on the density functional theory and pseudo potential method. The calculations employ slab geometry and periodic boundary conditions, with the occupied orbitals expanded in plane waves. It is found that the surface relaxation results in the change of surface electronic states by investigating the relaxation and the population of the Al-O atoms of the surface. By analyzing the difference of the density of state and electron charge density between the unrelaxed and relaxed surface, it is obvious that the α-Al2O3 (0001) crystal surface appears on the O-surface state from which is most contribution to the O2p states, and the surface electronic density plotted by electron localization function (ELF) shows the characteristics of surface bonding atoms. The ELF indicates the outmost Al-O ionic bonds of the relaxed surface are much stronger than that of the unrelaxed surface.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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The Relaxation of α-Al2O3(0001) Surface Impacts on Its Electronic States

doi: 10.1088/1674-0068/17/5/537-542
Funds:  Project supported by the Application and Basic Research of Sichuan province (02GY029-006)、 the Key Foundation of Sichuan province Education Bureau (2002A086) and National Natural Science Foundation of China (51310Z03).

Abstract: The relaxation and electronic structure of the α-Al2O3 (0001) super-cell (2×2) surface with single Al atoms layer-terminated are studied using ab initio quantum-mechanical calculations based on the density functional theory and pseudo potential method. The calculations employ slab geometry and periodic boundary conditions, with the occupied orbitals expanded in plane waves. It is found that the surface relaxation results in the change of surface electronic states by investigating the relaxation and the population of the Al-O atoms of the surface. By analyzing the difference of the density of state and electron charge density between the unrelaxed and relaxed surface, it is obvious that the α-Al2O3 (0001) crystal surface appears on the O-surface state from which is most contribution to the O2p states, and the surface electronic density plotted by electron localization function (ELF) shows the characteristics of surface bonding atoms. The ELF indicates the outmost Al-O ionic bonds of the relaxed surface are much stronger than that of the unrelaxed surface.

Yang Chun, Yu Yi, Li Yanrong, Liu Yonghua. The Relaxation of α-Al2O3(0001) Surface Impacts on Its Electronic States[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 537-542. doi: 10.1088/1674-0068/17/5/537-542
Citation: Yang Chun, Yu Yi, Li Yanrong, Liu Yonghua. The Relaxation of α-Al2O3(0001) Surface Impacts on Its Electronic States[J]. Chinese Journal of Chemical Physics , 2004, 17(5): 537-542. doi: 10.1088/1674-0068/17/5/537-542

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