INVESTIGATIONS OF ELECTRONIC PROPERTIES OF FROM FIRST-PRINCIPLES
The electronic and magnetic properties of have been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on the density functional theory. We investigated the electronic structure to obtain the correct ground state of The local spin density approximation calculations show that is a metal with the conducting electrons at the Fermi level being Fe-like ions in the low spin state and a magnetic moment of The Cu 3d band is placed above the Fe 3d band with respect to the Fermi energy.
electronic structures.