Band structure and magnetic properties of DO3-type Fe3-xVxAl alloys. Super-cell approach

The electronic structure of Fe3-xVxAl alloys was calculated using the super -cell methodology of alloy modeling. The concentration range of x = 0.0 div ided by1.0 was investigated. For a concentration of x = 0.0625 the energy b ased analysis reveals that vanadium prefers to replace the Fe atom at sites with the octahedral coordination. It was found that the iron atoms coordin ated by the eight nearest-neighbor Fe atoms preserve their high magnetic mo ment up to a concentration of x = 0.9375 even though the average total magn etic moment goes to zero. The relatively high (similar or equal to -1.0 mu (B)) negative magnetic moment of V remains constant up to x similar or equa l to 0.5. In the concentration range of x = 0.75 divided by 0.9375 the gap at epsilon (F) Of the minority density of states is observed while the majo rity density of states displays a sharp peak structure at the Fermi energy. This feature suggests the heavy-fermion behavior of the Fe2VAl compound.