Effect of the Structural Disorder and Short-Range Order on the Electronic Structure and Magnetic Properties of the Fe2VAl Heusler Alloy
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The Fe2VAl Heusler alloy is of great interest because ab initio calculations predict the absence of magnetization in it and a half-metal behavior with a pseudogap at the Fermi level. At the same time, experimental data (low-temperature specific heat, electrical resistivity, and magnetic properties) show that it is difficult to achieve such characteristics, and Fe2VAl samples usually have the characteristics of a poor magnetic metal. Ab initio calculations have been performed for ordered and disordered (Fe1–xV x )3Al Heusler alloys with x = 0.33. It has been shown that the alloy in a structurally ordered state (L21 structure) is a half-metal with a deep pseudogap at the Fermi level and does not have magnetization. At the same time, antisite defects in the iron and vanadium sublattices of the disordered alloy (D03 structure) lead to an increase in the conductivity and to the appearance of spin polarization and magnetization of (2.1±0.1)μB/f.u. The short-range order in the disordered phase has been generated by increasing the concentration of clusters characteristic of the bcc structure of α-Fe, which results in an increase in the magnetization to (2.5±0.1)μB/f.u.
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