Tailoring the Inherent Magnetism and Thermoelectric Response of Pyrochlore Oxide A2B2O7 (A = Er, B = Ru, Sn, Ge, Pt): A Computational Approach

In this work, the first principle approach is used extensively to scrutinize the magneto-electronic properties of ternary A2B2O7 (A = Er and B = Ru, Sn, Ge, Pt) to explore its significance in spintronics applications. The calculations reveal that Er2Ge2O7 is a half-metallic material with a bandgap of 3.74 eV (↑) and Er2(Sn, Pt)2O7 are magnetic semiconductors, which is promising for spintronic applications. Thermoelectric coefficients such as the figure of merit thermal and electrical conductivities, the Seebeck coefficient (S), are also examined to check the possibility of these materials in the field of thermoelectric. The computed value of ZT reflects (ZT ~ 1) A2B2O7 materials and reveals that such type of materials holds a virtuous route towards thermoelectric applicability.