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[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear DeWei,

The spontaneous polarization is always the different of polarization

between two states of the same material. See the nice review paper by

RESTA R

MACROSCOPIC POLARIZATION IN CRYSTALLINE DIELECTRICS - THE GEOMETRIC PHASE APPROACH 

REVIEWS OF MODERN PHYSICS 66 (3): 899-915 JUL 1994

Often, the two states are related by inversion (e.g. perovskite ferroelectrics).

For ZnO, it is not obvious to me what are the two states to be compared ...

Best,

Xavier

On 27 Apr 2007, at 15:37, duan_semi wrote:

Hello everyone,

         I want to calculate the spontaneous polarization of ZnO . The attached  is the input file. After

calculation i get the following results:

  Computing the polarization (Berry phase) for reciprocal vector:
  0.00000  0.00000  0.16667 (in reduced coordinates)
  0.00000  0.00000  0.01736 (in cartesian coordinates - atomic units)
 From band number    1  to band number   18

 Summary of the results
 Electronic Berry phase     8.785423599E-01
            Ionic phase    -3.966504761E-01
            Total phase     4.818918837E-01
    Remapping in [-1,1]     4.818918837E-01

           Polarization     1.573749771E-02 (a.u. of charge)/bohr^2
           Polarization     9.004171942E-01 C/m^2
I do not know how to get the spontaneous polarization. Any suggestion will be helpful!

DeWei

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