Ab-initio study of electronic structure and magnetic properties of half-metallic Fe2Mn1−xVxSi0.5Al0.5 alloys

•Fe2MnSi0.5Al0.5 is a half-metallic ferromagnet with a minority band gap of 0.49 eV.•Half-metallic band gap is very stable against the change of the lattice parameter.•Half-metallic band gap is obtained for Fe2Mn1−xVxSi0.5Al0.5 for x≤0.25.•Electronic spin polarization is very high and equal to at least 95% for x≤0.625.•The main carrier of magnetism of the compound is manganese.

Ab-initio electronic structure calculations are carried out for quinternary Fe2Mn1−xVxSi0.5Al0.5 alloys. When x=0 the alloy is half-metallic ferromagnet, with magnetic moment following the Slater–Pauling rule. Replacement of Mn by V, changes its electronic and magnetic structure. V-doped alloys exhibit half-metallic behavior for x≤0.25. However, even for higher V concentrations, electronic spin polarization is still very high, what makes the alloys interesting for spintronic applications.

Graphical abstractDensities of states of Fe2MnSi0.5Al0.5 and magnetic moments of Fe2Mn1−xVxSi0.5Al0.5.Figure optionsDownload full-size imageDownload as PowerPoint slide