Dear Kunsa Haho,

You may want to look over the following data:

Properties that can be deduced from Band structure and DOS:

Some of the properties we can get from the band structure are:

• Band gap: energy between the bottom of the conduction band (CB) and the top of the valence band (VB). The gap will give you if the material is a metal (zero gap), a semiconductor (gap greater than zero and lower than ∼3eV∼3eV or insulating (gap >3eV>3eV). To identify the conduction/valence band, you need to identify the Fermi energy and look for the bands around it.
• The type of gap: direct or indirect gap. If the minimum of the CB is aligned with the maximum of the VB (they have the same value of kk) the system has a direct gap. If the are no alignment, the gap is indirect. This has direct implication in optical transitions.
• Electron and hole effective masses. In semiconductor physics, the effective mass is a very useful concept. Assuming that the bottom of the CB (an the top of the VB) are parabolic, the effective mass can be obtained from fitting the expression E(k)=E0+ℏ2k22m∗E(k)=E0+ℏ2k22m∗.
• Spin polarization. Normally, the calculations are done considering both spins. In case the system present spin polarization, there would be split of the bands: one set for spin up and one set for spin down.

https://mattermodeling.stackexchange.com/questions/1791/properties-that-can-be-deduced-from-band-structure-and-dos

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Lab 8: Spin Polarization and Magnetic Systems

https://eamonnmurray.gitlab.io/modelling_materials/lab08/

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Defect-enabled room-temperature spin functionalities in a nonmagnetic semiconductor

https://www.sciencedirect.com/topics/materials-science/spin-polarization

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Interface effects in spin-polarized metal/insulated metal/insulator layered structures

https://digitalcommons.unl.edu/cgi/viewcontent.cgi?article=1020&context=physicstsymbal

Len Leonid Mizrah Thank you very much for the brief clarification

Thank all helped me here! I got answers to my questions and published my work. Article Density Functional Theory Study of Zn (1−x) Fe x Se : Electr...