I am currently new to DFT calculations in Quantum-ESPRESSO ESPRESSO. Though, I have read some research papers for determining spin polarization and Half-metallicity in certain Heusler alloys. These research papers shows some theoretical calculations about Density of States at fermi level and showing band structures in first brillouin zone. But if I want to predict by myself such new materials, how can I do that? For eg:Mn2CoAl.
I have basic knowledge of DFT calculation, SCF loops, Pseudopotentials and running simple calculations in Quantum-Espresso ESPRESSO.
What are the steps do I have to follow for spin polarization and Half metallicity prediction in new materials?
Please, clarify my doubts!
Thanking you!