Add time:08/13/2019         Source:sciencedirect.com

In this work, we have studied the structural, elastic, electronic and magnetic properties of CoCrIrSi EQH compound basing on the first principles calculations. CoCrIrSi is found to be energetically favorable in face-centered cubic (FCC) structure with space group F4‾3m, in which Co, Cr, Ir and Si atoms are located at 4c, 4b, 4d and 4a Wyckoff positions, respectively. Our results show that CoCrIrSi is mechanically stable and ductile. Electronic calculations indicate that CoCrIrSi is half-metallic with relatively large spin-down band gap of 0.741 eV. Otherwise, magnetic properties of CoCrIrSi do obey Slater-Pauling rule. The effect of uniform strain and tetragonal deformation on the half-metallicity is also studied. Finally, the thermodynamic properties of CoCrIrSi are calculated under large range of temperature up to 1200 K and pressure up to 30 GPa, using Debye quasi-harmonic model, and the obtained results will be discussed in detail.

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