Electronic structure, magnetism, and disorder in the Heusler compound Co$_2$TiSn

Details Electronic structure, magnetism, and disorder in the Heusler compound Co$_2$TiSn Electronic structure, magnetism, and disorder in the Heusler compound Co$_2$TiSn

2006-09-22

arxiv.org/abs/cond-mat/0609578v2

J. Phys. D. 40 (2007) 1587-1592

Physics

Condensed Matter

Materials Science

11 pages and 5 figures

Scientific paper

10.1088/0022-3727/40/6/S13

Polycrystalline samples of the half-metallic ferromagnet Heusler compound Co$_2$TiSn have been prepared and studied using bulk techniques (X-ray diffraction and magnetization) as well as local probes ($^{119}$Sn M\"ossbauer spectroscopy and $^{59}$Co nuclear magnetic resonance spectroscopy) in order to determine how disorder affects half-metallic behavior and also, to establish the joint use of M\"ossbauer and NMR spectroscopies as a quantitative probe of local ion ordering in these compounds. Additionally, density functional electronic structure calculations on ordered and partially disordered Co$_2$TiSn compounds have been carried out at a number of different levels of theory in order to simultaneously understand how the particular choice of DFT scheme as well as disorder affect the computed magnetization. Our studies suggest that a sample which seems well-ordered by X-ray diffraction and magnetization measurements can possess up to 10% of antisite (Co/Ti) disordering. Computations similarly suggest that even 12.5% antisite Co/Ti disorder does not destroy the half-metallic character of this material. However, the use of an appropriate level of non-local DFT is crucial.

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