Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds

Abstract

In this work, results of ab-initio band structure calculations for A 2 BC Heusler compounds that have A and B sites occupied by transition metals and C by a main group element are presented.This class of materials includes some interesting half-metallic and ferromagnetic properties. The calculations have been performed in order to understand the properties of the minority band gap and the peculiar magnetic behavior found in these materials. Among the interesting aspects of the electronic structure of the materials are the contributions from both A and B atoms to states near the Fermi energy and to the total magnetic moment. The magnitude of the total magnetic moment, which depends as well on the kind of C atoms, shows a trend consistent with the Slater-Pauling type behavior in several classes of these compounds. The localized moment in these magnetic compounds resides at the B site. Other than in the classical Cu 2 -based Heusler compounds, the A atoms in Co 2 , Fe 2 , and Mn 2 based compounds may contribute pronounced to the total magnetic moment.

Magnetic microstructure and magnetotransport in Co2FeAl Heusler compound thin films

“…Cobalt-based Heusler compounds are an interesting class of materials for spintronic applications due to their predicted 100% spin-polarization 1 and their Curie temperature well in excess of room temperature. 2 Furthermore, tunneling magnetoresistance 3 ͑TMR͒-ratios exceeding 1000% have been reported, 4 making Heusler-based devices attractive for magnetic data storage applications.…”

Ab initio study of structural, electronic, magnetic alloys: XTiSb (X = Co, Ni and Fe)

“…D. B. de Mooij et al [17] reported that Pt 2 GdSn and Pt 2 ErSn exhibit ferromagnetic (Tc= 20 K) and paramagnetic behavior, respectively. Generally, Heusler compounds (X 2 YZ) crystallize in the cubic L21 structure (space group Fm3m), the X 2 atoms form a primitive cubic sublattice and adjacent cubes of this X 2 [18]. In the present paper, the structural, electronic, and magnetic properties of XTiSb (X = Co, Ni and Fe) are reported.…”

“…Many of the Heusler compounds have been reported to be HMFs [12,13], and several Co 2 -based Heusler compounds have been used as electrodes in magnetic tunnel junctions [14,15]. The hexagonal compound Pd 2 CeIn orders antiferromagnetically at 1.23 K [16].…”

FP-LMTO investigation of the structural, electronic and agneticproperties of Heusler compounds Ru2CrZ (Ge, Sn, Si)

“…However, the individual magnetic moment of Cr atoms found in our study, is about fifty percent greater than the value of 1.45 μB, estimated experimentally in the case of Ru2CrGe at 5 K [6], which indicates that itinerant exchange mechanism alone cannot explain this difference. It is interesting to note that when Ru is replaced by other elements like Co [14,15] 04002-p. 3 and unoccupied states and hybridize with each other. The widely spread d states are mainly due to the strong hybridization of the (3d) metals.…”