Investigation of Structural and Elastic Stability, Electronic, Magnetic, Thermoelectric, Lattice-Dynamical and Thermodynamical Properties of Spin Gapless Semiconducting Heusler Alloy Zr 2 MnIn Using DFT Approach PRATIK D. PATEL, 1,4 SATYAM SHINDE, 1,5 SANJAY D. GUPTA, 2,6 and PRAFULLA K. JHA 3,7 1.—Department of Physics, School of Technology, Pandit Deendayal Petroleum University, Raisan, Gandhinagar, Gujarat 382007, India. 2.—Department of Physics, Dr. S & S S Ghandhy, Government Degree Engineering College, Surat, Gujarat 395001, India. 3.—Department of Physics, Faculty of Science, Maharaja Sayajirao University of Baroda, Vadodara 390002, India. 4.—e-mail: pratikkumar.pphd16@sot.pdpu.ac.in. 5.—e-mail: satyam.shinde@sot.pdpu.ac.in. 6.—e-mail: ta2_apd@ashd.svnit.ac.in. 7.—e-mail: pk.jha-phys@msubaroda.ac.in In recent times, spin gapless semiconductors (SGS) have attracted much attention as a promising candidate for spintronics and thermoelectric appli- cations due to their high carrier concentration and good thermoelectric fig- ure of merit. In this paper, we have carried out a systematic theoretical investigation of the structural, elastic, thermal, electronic, magnetic, ther- moelectric, lattice dynamical and thermodynamical properties of Zr 2 MnIn 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 Zr 2 MnIn. The structural and dynamical stability of the antiferromagnetic phase of Zr 2 MnIn has also been investigated. Magnetization in Zr 2 MnIn originates due to the d state electrons of Zr atoms, which follows the Slater Pauling rule: M t = Z t À 18. Phonon dispersion curves exhibit real frequency of phonon modes throughout the Brillouin zone, which confirms the dynamical stability of the antiferro- magnetic phase of Zr 2 MnIn. 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. Key words: Spin gapless semiconductor (SGS), structural and elastic stability, electronic structure, magnetic moment, thermoelectric and lattice dynamical properties INTRODUCTION In recent times, the use of the spin of an electron for storing and carrying information in spintronics devices has received great attention by the condensed matter and materials scientists. 1–6 The efficiency of the spintronics devices is characterized by a quantity called the spin polarization ratio, controlling the flow of spin-polarized current within the material. Recently, many experimental and theoretical groups have designed and synthesized Heusler alloys, half metallic ferromagnets, FSFM alloys and spin gapless semiconducting (SGS) for spin based electronic storage devices. 7–14 In (Received June 25, 2018; accepted December 22, 2018) Journal of ELECTRONIC MATERIALS https://doi.org/10.1007/s11664-018-06911-y Ó 2019 The Minerals, Metals & Materials Society