We present a combined theoretical and experimental study of two quaternary Heusler alloys CoFeCrGe (CFCG) and CoMnCrAl (CMCA), promising candidates for spintronics applications. Magnetization measurement shows the saturation magnetization and transition temperature to be 3 µB, 866 K and 0.9 µB, 358 K for CFCG and CMCA respectively. The magnetization values agree fairly well with our theoretical results and also obey the Slater-Pauling rule, a prerequisite for half metallicity. A striking difference between the two systems is their structure; CFCG crystallizes in fully ordered Y-type structure while CMCA has L21 disordered structure. The antisite disorder adds a somewhat unique property to the second compound, which arises due to the probabilistic mutual exchange of Al positions with Cr/Mn and such an effect is possibly expected due to comparable electronegativities of Al and Cr/Mn. Ab-initio simulation predicted a unique transition from half metallic ferromagnet to metallic antiferromagnet beyond a critical excess concentration of Al in the alloy.
We report the structural, magnetic and transport properties of polycrystalline CrVTiAl alloy along with first principles calculations. It crystallizes in the LiMgPdSn type structure with lattice parameter 6.14Å at room temperature. Absence of (111) peak along with the presence of a weak (200) peak indicates the antisite disorder of Al with Cr and V atoms. The magnetization measurements reveal a ferrimagnetic transition near 710 K and a coercive field of 100 Oe at 3 K. Very low moment and coercive field indicate fully compensated ferrimagnetism in the alloy. Temperature coefficient of resistivity is found to be negative, indicating a characteristic of semiconducting nature. Absence of exponential dependence of resistivity on temperature indicates a gapless/spin-gapless semiconducting behaviour. Electronic and magnetic properties of CrVTiAl for three possible crystallograpic configurations are studied theoretically. All the three configurations are found to be different forms of semiconductors. Ground state configuration is a fully compensated ferrimagnet with band gaps 0.58 eV and 0.30 eV for up and down spin bands respectively. The next higher energy configuration is also ferrimagnetic, but has spin-gapless semiconducting nature. The highest energy configuration corresponds to a non-magnetic gapless semiconductor. The energy differences among these configurations are quite small (< 1 mRy/atom) which hints that at finite temperatures, the alloy exists in a disordered phase, which is a mixture of the three configurations. By taking into account the theoretical and the experimental findings, we conclude that CrVTiAl is a fully compensated ferrimagnet with predominantly spin-gapless semiconductor nature.
In this work, we present structural, electronic, magnetic, mechanical and transport properties of equiatomic quaternary Heusler alloy, CoRhMnGe using both theoretical and experimental techniques. A detailed structural analysis is performed using X-ray diffraction(XRD) and extended X-ray absorption fine structure(EXAFS) spectroscopy. The alloy is found to crystallize in Y-type structure having space group F43m (# 216). The ab-initio simulation pedict half-metallic ferromagnetic characteristics leading to large spin polarization. The calculated magnetization is found to be in fair agreement with experiment as well as those predicted by the Slater-Pauling rule, which is a prerequisite for half-metallicity. The magnetic transition temperature(TC) is found to be ∼ 760 K. Measured electrical resistivity in the temperature range 2-400 K also gives an indication of half-metallic behavior. Simulated resistivity matches fairly well with those measured, with the temperature dependant carrier relaxation time lying in the range 1 − 2 fs. Effect of hydrostatic pressure on electronic structure, magnetic and mechanical properties are investigated in detail. The alloy is found to preserve half-metallic characteristics upto 30.27 GPa beyond which it transit to metallic phase. No magnetic phase transition is found to occur in the whole range of pressure. The system also satisfies the Born-Huang criteria for mechanical stability upto a limited range of pressure. All these properties make CoRhMnGe alloy promising for spintronics devices.
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