Difference between revisions of "Solution LAB3 hBN"

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* Back to the previous page: [[Electronic properties of 2D and 1D systems#Exercise 2: Hexagonal Boron Nitrite (hBN) ]]
 
Now we do have two non-equivalent atoms
 
Now we do have two non-equivalent atoms
 
*If you do not have already done, git pull the LabQSM repository to get the Boron pseudo-potential  
 
*If you do not have already done, git pull the LabQSM repository to get the Boron pseudo-potential  
*Use the same input used for graphene replacing the
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*Use the same input used for graphene inserting the two non-equivalent atoms
 +
*Relax the cell as done before (at the LDA level, a = 4.654 Bohr)
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*For the bulk structure the c/a cell parameter is 2.582 (including 2 hBN layers)

Latest revision as of 17:11, 15 March 2022

Now we do have two non-equivalent atoms

  • If you do not have already done, git pull the LabQSM repository to get the Boron pseudo-potential
  • Use the same input used for graphene inserting the two non-equivalent atoms
  • Relax the cell as done before (at the LDA level, a = 4.654 Bohr)
  • For the bulk structure the c/a cell parameter is 2.582 (including 2 hBN layers)