Difference between revisions of "Solution LAB3 hBN"
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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 | + | *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) | ||
Latest revision as of 18:11, 15 March 2022
- 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)