[QE-users] DOS and band structure calculation for a ferromagnetic insulator

[sdipak]

Dear QE community,

I am currently performing DOS and band structure calculations for a 
ferromagnetic insulator using Quantum Espresso. Initially, I carried out the 
SCF and NSCF steps with occupations='smearing'. In this case, I observed a 
finite density of states near the Fermi energy, along with a band gap of 
approximately 2 eV above it.

Subsequently, I repeated the calculations using occupations='fixed', nspin = 
2, and giving tot_magnetization based on the previous SCF result. This time, 
the DOS output contained two distinct Fermi energies--maybe one for each spin 
channel. I plotted the spin-resolved DOS by aligning the respective Fermi 
levels for spin-up and spin-down channels. In this case, I observed no states 
near the Fermi energy and a clear band gap of around 2 eV, which aligns with 
the expected insulating behavior.

However, I am uncertain whether this is the correct procedure for handling 
DOS and band structure calculations in spin-polarized insulating systems. 
Could anyone kindly advise on the best practices for such cases, particularly 
regarding the treatment of occupations and Fermi level alignment?

Thank you in advance for your guidance.

--
Thanks & Regards,
Dipak Sahu
PhD Scholar, Dept. of Physics
Indian Institute of Technology Kanpur

Contact: +91 7750055302
Alternate email: sdipak3197 at gmail.com
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