Solution LAB3 hBN

• 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

• 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)