Abstract
Spin polarized analysis of band structure, magnetism and thermoelectric properties of Zr2MnX (X = Ga, In) alloys have been carried out within DFT and post-DFT techniques. The structural properties show the F-43m phase as the stable phase with optimized lattice parameters as 6.58 and 6.69 Å, respectively. The band structure calculation shows spin gapless semiconducting behavior with negligible magnetic moments according to Slater-Pauling rule. The transport properties were investigated to find the stand of alloys for thermoelectric use. Seebeck coefficient variation define them as n-type materials, with descent value of electrical conductivity. The absolute values of Seebeck coefficient found at room temperatures are 35.54 V K−1 and 32.93 V K−1. The power factor variation was used to check the efficiency, which varies from 0.92(0.04) × 10−4 W K−2 m at 50 K to 12.53(7.0) × 10−4 W K−2 m at 500 K, respectively for Zr2MnX (X = Ga, In). The overall peculiar electronic behavior together with thermoelectric efficiency finds their applications in spintronics and room temperature waste heat recovery systems.