About DFT+U Calculation of ZnO Energy gap

 

• 

  Makhlouf Kharoubi - 2020-07-16

  Dear developpers,
  I would like to reproduce the experimental gap value (3.4 eV) od bulk ZnO(Wurtzite) uqing DFT+U. I tried all the three options (FLL, AFM and the interpolation between FLL and AFM), but whatever the valaues of U and \lambda i used, i could't get a gap value greather than 0.8 ev (~0.03 Ha).
  Please have a look on the attached input file.
  Any sggestion would be appreciated.
  Best regards

   
• elk.in

  • 
    

• 

  Muhammad Avicenna Naradipa - 2020-07-23

  Hi Makhlouf,

  I have apparently come across this problem as well. I see some changes in the optical spectra and density of states but the changes are very small.

  Strangely, I did my previous DFT+U calculation using slater parameters and everything worked well. Perhaps it has something to do with the automatic determination of Yukawa screening length? Can you try other inpdftu values?

  Best,
  Cenna

   
• 
  

• 

  Makhlouf Kharoubi - 2020-07-24

  Thanks Cenna, I'll try.

  -----------------------------------------------------------------------------------M.
  M. KHAROUBIDépartement d'Enseignement de Base en Technologie

  Faculté de Technologie
  Université Ferhat Abbas - Sétif 1

  On Thu, Jul 23, 2020 at 4:12 PM Muhammad Avicenna Naradipa cennanaradipa@users.sourceforge.net wrote:

  Hi Makhlouf,

  I have apparently come across this problem as well. I see some changes in
  the optical spectra and density of states but the changes are very small.

  Strangely, I did my previous DFT+U calculation using slater parameters and
  everything worked well. Perhaps it has something to do with the automatic
  determination of Yukawa screening length? Can you try other inpdftu values?

  Best,
  Cenna

  ---

  About DFT+U Calculation of ZnO Energy gap
  https://sourceforge.net/p/elk/discussion/897820/thread/dca6287241/?limit=25#92ff

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