Ab initio STUDIES ON THE ELECTRONIC AND MAGNETIC PROPERTIES OF C15 NbCr2 LAVES PHASE
The electronic band structure and magnetic properties of NbCr2 has been studied based on the density functional theory within local density approximation. The Nb 4d and Cr 3d states play important roles near the Fermi level. The high peak at the Fermi energy in the density of states comes from the flat Cr 3d bands. Large enhancement of the static susceptibility over its non-interacting value is found due to the peak in the density of states at the Fermi level.
NbCr2, electronic structures.
