A first principles study on the full-Heusler compound Cr2MnAl

Abstract

The Hg2CuTi-type structure is found to be preferable energy wise than the Cu2MnAl-type structure for full-Heusler Cr2MnAl and exhibits half-metallic ferromagnetism based on first principles. The calculations for the mixed compounds with disorder between B and D sublattices reveal that the case of exchanging one atom maintains the half-metallicity while the case of exchanging two atoms loses it. The electronic structures of the atoms at sites A or C are affected mainly by the nearest-neighboring coordination while that of the atoms at site B are determined by the next-nearest-neighboring coordination.

Half-metallic full-Heusler compound Ti2NiAl: A first-principles study

“…Mn 2 VZ (Z = Al, Ga, Si, etc.) [6][7][8], Co 2 MSi (M = V, Ti and Cr) [9], Fe 2 YSi (Y = Mn, Cr) [10] and Cr 2 MnZ (Z = P, As, Sb, Bi and Al) [11,12] which are recently found to be half-metals are all full-Heusler compounds. Since the experimental search for half-metals is difficult and the verification of the expected spin polarization is involved, electronic structure calculations have played an important role in this area.…”

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.…”

A First-Principles Study of a New Heusler Alloy

“…In the PDOS of Ti(B), there are no obvious leading peaks for the up and down spin states and the densities are more dispersive on both spin directions which leads to a smaller spin magnetic moment of Ti(B) than that of Ti(A). The shapes of PDOS of Ti (A) and Ti (B) are different which is the similar case in Cr 2 MnAl [13]. In Cr 2 MnAl, which is also a HMF with Hg 2 CuTi-type full-Heusler structure, the shapes of PDOS of Cr(A,C) and Cr(B) are very distinct.…”