First principle calculation of Fe and Fe(1)/Fe(5)/Fe(1) Slab bcc DOS and band structure
2022
In this paper we consider to the band structure analysis and calculated exact number of density of states with VASP simulation approximation to Kohn-Sham equation. As main conclusion which we expected and got from the calculation for the system is simple structure without any SOC or external strong magnetic field, will never take such a big fluctation which can affect the magnetic properties of the simple Fe-bcc and layer system.
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Este registro bibliográfico ha sido proporcionado por Institute of Molecular Biology and Biotechnologies