Band Structure and Magnetic Properties of DO3-Type Fe3-xVxAl Alloys. Super-Cell Approach

The electronic structure of Fe 3x Vx Al alloys was calculated using the super-cell methodology of alloy modeling.The concentration range of x = 0.0=1.0 was investigated.For a concentration of x = 0.0625 the energy based analysis reveals that vanadium prefers to replace the Fe atom at sites with the octahedral coordination.It was found that the iron atoms coordinated by the eight nearest-neighbor Fe atoms preserve their high magnetic moment up to a concentration of x = 0.9375 even though the average total magnetic moment goes to zero.The relatively high ( ≈ -1.0µB) negative magnetic moment of V remains constant up to x 0.5.In the concentration range of x = 0.75 0.9375 the gap at ε F of the minority density of states is observed while the majority density of states displays a sharp peak structure at the Fermi energy.This feature suggests the heavy-fermion behavior of the Fe2 VAl compound.