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Doping in supercell

  1. Apr 23, 2013 #1
    Hi I am using Quantum ESPRESSO v5.0.1 for my dft calcultaions. For doping in rutile tio2, I have replaced a nitrogen atom in the position of Ti atom. But when I view the input structure through xcrysden software, the nitrogen atom didnt form any bonds with the near by atoms. What could be the problem? And how it could be overcomed? Thank You in advance....
     
  2. jcsd
  3. Apr 23, 2013 #2
    IIRC xcrysden draws bonds based on atomic types and distances. These are defined in a table in xcrysden and you can change it manually in the menu. It has nothing to do with the physics of the system.
     
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