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IPM
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“School of Physic”

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Paper   IPM / Physic / 9469
School of Physics
  Title:   The Calculation of the Effective Interaction Parameter in LDA+U Method by Linear Response Approach for Fe(OH)2
  Author(s): 
1.  M. Pashangpour
2.  K. Imani
3.  A.A. Sabouri-Dodaran
4.  N. Nafari
  Status:   Published
  Journal: Phys. Rev. B
  Vol.:  80
  Year:  2009
  Pages:   1-6
  Supported by:  IPM
  Abstract:
In this paper we have investigated the electronic properties of Fe(OH)2 hydroxide by using the LSDA+U as well as the generalized gradient approximation. Our calculations for the iron-hydroxide show that the LSDA results are greatly at variance with experimental findings. On the other hand we have shown that LSDA+U is capable of opening a gap at the Fermi level resulting in insulating ground state in agreement with experimental observations.


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