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Paper   IPM / Physic / 14141
School of Physics
  Title:   Explanation of atomic displacement around lattice vacancies in diamond based on electron delocalization
1.  M. Heidari Saani
2.  H. Hashemi
3.  A. Ranjbar
4.  M.A. Vesaghi
5.  A. Shafiekhani
  Status:   Published
  Journal: Eur. Phys. J. B
  Vol.:  65
  Year:  2008
  Pages:   219-223
  Supported by:  IPM
The relationship between unpaired electron delocalization and nearest-neighbor atomic relaxations in the vacancies of diamond has been determined in order to understand the microscopic reason behind the neighboring atomic relaxation. The Density Functional Theory (DFT) cluster method is applied to calculate the single-electron wavefunction of the vacancy in different charge states. Depending on the charge and spin state of the vacancies, at outward relaxations, 84-90

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