Hello dear researchers.
I would like to know how to determine the number of bands of a compound ????
Thanks in advance.
Dear Hamza,
Your question does not have a general answer. I recommend that you read Walter Harrison's book entitled Electronic structure and the properties of solids, which should give you a deeper insight. Since you probably do not have "physical" access to it, I send you a link from which you should be able to download it for free. All the best! René Monnier
https://recomendedbook.com/?book=0486660214
Hi Hamza Elaamri
You might be able to determine the number of electrons in your system.
So, if you are treating the system without SOC, then the number of filled bands would be half of the number of electrons. For example, if you have 50 electrons in your system, then two electrons can be accommodated in one band, so the number of filled bands will be 25. But, to have band structure or DOS, we also need conduction band too, so we need to consider some empty states too, so you can consider number of bands at least to be 35 or more, depending upon the properties you want to look upon.
However, with SOC, only one electron can be accommodated in one band, so for 50 electrons, number of filled bands would be 50, so including empty states you can consider number of bands to be at least 70.
Hope this helps!
Payal Wadhwa THanks sir
I am working on piezoelectric properties using abinit software, for that i want know how to calculate nband of BaTiO3, I think there is no SOC in this compound!!
HI Hamza Elaamri
I don't have any experience with abinit, but if you run these calculations, information regarding the number of electrons or number of bands might be available in the output file. I just tried to give a general idea. But I don't know about this code. Sorry!
Thank you sir Payal Wadhwa . Yes I checked my output file and got the number of electrons and the number of bands.
Thank you for your responses.
Sincerely.
By absorption spectrum
I share a link with you read that Article you can get your desire answers
https://pubs.acs.org/doi/10.1021/acsomega.9b04238
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