Li Gan, Lai Xinchun, Sun Ying. An All-electron FLAPW Study of the Relaxation and Electronic Structure for (001) Surface of α-U[J]. Chinese Journal of Chemical Physics , 2005, 18(2): 152-156. doi: 10.1088/1674-0068/18/2/152-156
Citation: Li Gan, Lai Xinchun, Sun Ying. An All-electron FLAPW Study of the Relaxation and Electronic Structure for (001) Surface of α-U[J]. Chinese Journal of Chemical Physics , 2005, 18(2): 152-156. doi: 10.1088/1674-0068/18/2/152-156

An All-electron FLAPW Study of the Relaxation and Electronic Structure for (001) Surface of α-U

doi: 10.1088/1674-0068/18/2/152-156
Funds:  Project supported by the China Academy of Engineering Physics (20030547).
  • Received Date: 2003-08-09
  • The full potential linear augmented plane wave method is used to study the relaxation and electronic structure of (001) surface for αU. The current work predicts a contraction of the topmost layer by 2.9% accompanied by an outward expansion of the second and third layers by 1.1% and 0.2%, respectively. The relaxation of topmost and second layers makes up the largest contribution of relaxation energy. Due to the shortrange screening effect, the atomic interaction is mainly limited to adjacent layers. For the surface atoms, due to the reduced nearest neighbors, the contribution to the bonding from 5f electrons is reduced and 5f electrons appear to be more localized.
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An All-electron FLAPW Study of the Relaxation and Electronic Structure for (001) Surface of α-U

doi: 10.1088/1674-0068/18/2/152-156
Funds:  Project supported by the China Academy of Engineering Physics (20030547).

Abstract: The full potential linear augmented plane wave method is used to study the relaxation and electronic structure of (001) surface for αU. The current work predicts a contraction of the topmost layer by 2.9% accompanied by an outward expansion of the second and third layers by 1.1% and 0.2%, respectively. The relaxation of topmost and second layers makes up the largest contribution of relaxation energy. Due to the shortrange screening effect, the atomic interaction is mainly limited to adjacent layers. For the surface atoms, due to the reduced nearest neighbors, the contribution to the bonding from 5f electrons is reduced and 5f electrons appear to be more localized.

Li Gan, Lai Xinchun, Sun Ying. An All-electron FLAPW Study of the Relaxation and Electronic Structure for (001) Surface of α-U[J]. Chinese Journal of Chemical Physics , 2005, 18(2): 152-156. doi: 10.1088/1674-0068/18/2/152-156
Citation: Li Gan, Lai Xinchun, Sun Ying. An All-electron FLAPW Study of the Relaxation and Electronic Structure for (001) Surface of α-U[J]. Chinese Journal of Chemical Physics , 2005, 18(2): 152-156. doi: 10.1088/1674-0068/18/2/152-156

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