Search for half-metallic ferrimagnetism in V-based Heusler alloys Mn₂VZ (Z = Al, Ga, In, Si, Ge, Sn)

Abstract

Abstract.Using a state-of-the-art full-potential electronic structure method within the local spin density approximation, we study the electronic and magnetic structure of Mn 2 V-based full Heusler alloys: Mn 2 VZ (Z=Al, Ga, In, Si, Ge, and Sn). We show that small expansion of the calculated theoretical equilibrium lattice constants restores the half-metallic ferrimagnetism in these compounds. Moreover a small degree of disorder between the V and Z atoms, although iduces some states within the gap, it preserves the Slater-Pauling behaviour of the spin magnetic moments and the alloys keep a high degree of spin-polarisation at the Fermi level opening the way for a half-metallic compensated ferrimagnet.

Spin-polarization and electronic properties of half-metallic Heusler alloys calculated from first principles

“…In reference [48] we studied the possibility of appearance of half-metallicity in the case of the full-Heusler compounds Mn 2 VZ where Z is an sp atom belonging to the IIIB or IVB column of the periodic table. Total energy calculations have shown that, when Z is Al, Ga, In or Sn, the compounds are ferrimagnetic, while the compounds containing Si and Ge are non-magnetic at the equilibrium lattice constant.…”

Half-metallic state and magnetic properties versus the lattice constant in Ti2CoSn Heusler compound: An ab initio study

“…The crystalline structure typical for half-Heusler materials is the non-centrosymmetric cubic structure C1 b ; Heusler (1903); Webster et al (1988), while full-Heusler alloys crystallize in the cubic space group with Cu 2 M nAl (L2 1 ) prototype Heusler (1903);Webster et al (1988) or Hg 2 CuT i prototype, if the number of 3d electrons of Y atom exceeds that of X 2 atom Kandpal et al (2007). In the last decades, M n 2 , Co 2 , F e 2 or Cr 2 -based Heusler alloys have been widely studied Buschow et al (1981); Chen et al (2006); Kumar et al (2010); Graf et al (2011);Weht et al (1999); Ozdogan et al (2006);Fecher et al (2006); Galanakis et al (2007);ZhongyuYao et al (2010); Luo et al (2007); Li et al (2009), however only few of T i 2 -based full Heusler alloys were investigated Kervan et al (2012); Pugaczowa-Michalska Maria (2012); Kervan et al (2011);Lei et al (2011). In the present paper, the half metallic properties of T i 2 CoSn are theoretically investigation by first-principles calculations of density of states, energy bands, and magnetic moments.…”

Defects-driven appearance of half-metallic ferrimagnetism in Co–Mn-based Heusler alloys

“…In the absence of such an ideal compound, half-metallic ferrimagnetism is highly desirable since such compounds would yield lower total spin moments than their ferromagnetic counterparts. Some perfect Heusler compounds like FeMnSb [23] and Mn 2 VAl [24] are predicted to present half-metallicity in conjunction with ferrimagnetism. Recently other routes to half-metallic ferrimagnetism have been studied like the doping of diluted magnetic semiconductors [25], and the inclusion of defects in Cr pnictides [26] and Co 2 CrAl(or Si) full-Heusler alloys [27].…”