Difference between revisions of "Solution LAB3 hBN"
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*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 inserting the two non-equivalent atoms | *Use the same input used for graphene inserting the two non-equivalent atoms | ||
| − | *Relax the cell as before | + | *Relax the cell as done before |
| + | *For the bulk structure the c/a cell parameter is 2.582 bohr | ||
Revision as of 17:43, 1 April 2021
- 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
- For the bulk structure the c/a cell parameter is 2.582 bohr