Investigation of Structural and Elastic Stability, Electronic, Magnetic, Thermoelectric, Lattice-Dynamical and Thermodynamical Properties of Spin Gapless Semiconducting Heusler Alloy Zr2MnIn Using DFT Approach.

In recent times, spin gapless semiconductors (SGS) have attracted much attention as a promising candidate for spintronics and thermoelectric applications due to their high carrier concentration and good thermoelectric figure of merit. In this paper, we have carried out a systematic theoretical investigation of the structural, elastic, thermal, electronic, magnetic, thermoelectric, lattice dynamical and thermodynamical properties of Zr₂MnIn using density functional theory (DFT) based first principle calculations. The band structure calculation shows indirect band gap in a spin down channel and zero band gap in a spin up channel of valence and conduction bands confirming the spin gapless semiconducting nature of Zr₂MnIn. The structural and dynamical stability of the antiferromagnetic phase of Zr₂MnIn has also been investigated. Magnetization in Zr₂MnIn originates due to the d state electrons of Zr atoms, which follows the Slater Pauling rule: M_t = Z_t − 18. Phonon dispersion curves exhibit real frequency of phonon modes throughout the Brillouin zone, which confirms the dynamical stability of the antiferromagnetic phase of Zr₂MnIn. Thermodynamical properties including specific heat and Debye temperature have been calculated using phonon density of states. A higher value of the thermoelectric figure of merit 1.25, predicts that this alloy as good thermoelectric properties with better output efficiency. [ABSTRACT FROM AUTHOR]