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Paper   IPM / Nano-Sciences / 11717
School of Nano Science
  Title:   The Effect of Impurity on Electronic Properties of MgO
  Author(s): 
1 . Seifollah Jalili
2 . R. Majidi
  Status:   Published
  Journal: Physica B
  No.:  19-20
  Vol.:  403
  Year:  2008
  Pages:   5
  Publisher(s):   Elsevier B.V.
  Supported by:  IPM
  Abstract:
he effect of impurities on the electronic properties of MgO is investigated using the full potential linearized augmented plane-wave plus local-orbitals method based on density functional theory. The electronic band structures and density of states of MgO in the presence of Ca, Li, and Na impurities were calculated. It is found that increasing the amount of Ca impurity decreases the energy band gap and increases the width of the upper part of the valence band. Some of the considered impurities (Li and Na) change the electronic properties of MgO extensively

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