Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys

Abstract

First-principles calculations of the stability, electronic, and magnetic properties of full-Heusler compounds V2FeSi and Fe2VSi in regular (L21) and inverse (XA) structures have been performed using density functional theory within an SCAN meta-GGA functional. It is found that the XA crystal lattice is energetically more favorable for V2FeSi, while Fe2VSi forms the L21 structure. In both cases, the electronic structure of the energetically stable modifications corresponds to half-metallic ferrimagnets. Magnetic properties of energetically favorable structures obey the Slater–Pauling rule. All considered properties of the studied structures are explained within the crystal orbital Hamilton population analysis.

FIRST-PRINCIPLES STUDIES OF X₂FeSi HEUSLER ALLOYS

“…The cubic phase of Mn2FeSi was synthesized by annealing [11][12][13]. It is shown that Mn2FeSi crystallizes into an inverse XA structure.…”

“…Recent works [7,14] also report that Mn2FeSi adopts a cubic inverse-heusler (XA) structure. Calculations with Density Functional Theory [9][10][11] have shown that the XA structure of Mn2FeSi is a semimetal with a total magnetic moment of 2 µB. Thus, it is assumed that Heusler compounds with transition metals can exhibit special properties, such as semimetallicity, both in the L21 structure and in the XA structure, depending on the chemical structure.…”