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Using electronic structure calculations based on density functional theory,we predict and study the structural, mechanical, electronic, magnetic andtransport properties of a new full Heusler chalcogenide, namely, Fe$_2$CrTe,both in bulk and heterostructure form. The system shows a ferromagnetic andhalf-metallic(HM) like behavior, with a very high (about 95%) spin polarizationat the Fermi level, in its cubic phase. Interestingly, under tetragonaldistortion, a clear minimum (with almost the same energy as the cubic phase)has also been found, at a c/a value of 1.26, which, however, shows aferrimagnetic and fully metallic nature. The compound has been found to bedynamically stable in both the phases against the lattice vibration. Theelastic properties indicate that the compound is mechanically stable in boththe phases, following the stability criteria of the cubic and tetragonalphases. The elastic parameters unveil the mechanically anisotropic and ductilenature of the alloy system. Due to the HM-like behavior of the cubic phase andkeeping in mind the practical aspects, we probe the effect of strain as well assubstrate on various physical properties of this alloy. Transmission profile ofthe Fe$_2$CrTe/MgO/Fe$_2$CrTe heterojunction has been calculated to probe it asa magnetic tunneling junction (MTJ) material in both the cubic and tetragonalphases. Considerably large tunneling magnetoresistance ratio (TMR) of 1000% isobserved for the tetragonal phase, which is found to be one order of magnitudelarger than that of the cubic phase.

journal of physics and chemistry of solids

Ab initio Prediction of Mechanical, Electronic, Magnetic and Transport  Properties of Bulk and Heterostructure of a Novel Fe-Cr based Full Heusler  Chalcogenide