Hello guys
I am performing DFT calculations of some defect complexes in a large diamond supercell using HSE06 approach implemented in VASP. The 1-st BZ is sampled with gamma point only and basically i am trying to study the electronic structure (defect energy levels, their occupation etc. ). All calculations are spin polarized. As commonly known, sometimes defect states get split and as a result spin-up channel has a different energy than spin-down. I am focusing on the analysis of defect states at gamma point and I can clearly see the spin-up spin-down split. Vasp provides the energy of all bands as a function of band number for spin-up channel and spin-down channel separately. My question is: does let's say the 1000th band in spin-up channel always correspond to the 1000th band in spin-down channel ?
Thx for help!
For more generalized visualisation of band structure you can try to see the contribution due to different orbitals like s , p d . There is a python script which you can use to visualise your band structure or you can see it in p4vasp Yes the 1000th band contributes to 1000th band only.
Dear Aakanksha, thank You for your response. However, i didn't ask if 1000th band contributes to 1000th band only but i asked if, for example 1000th band in spin-up channel correspond to exactly 1000th band in spin-down channel ?. Specifically, when the energy level associated with 1000th band gets split (due to for example symmetry lowering or ionization) and the energy of spin-up is different than the energy of spin-up. I am talking about the sampling at gamma point to be precise. When you consider an ideal crystal, or defect of high symmetry the situation is simple because every single n-th state is spin-up channel has exactly the same energy as n-th state in spin-down channel. You know what i mean ?
Sorry for misunderstanding the question . The better picture would be clear if you consider the dos. Since you are specifically considering the bandstructure I would say that in case of spin polarized calculations since you are performing the defect based structure analysis you have to understand the contribution of each element in the band. and it is not generally true that 1000th band in spin up will contribute to 1000th band in spin down because as it is spin polarized calculation so they will not necessarily match. you have to check the individual contribution and then it will be clear.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Condensed Matter Physics
- Solid State Physics