Abstract
The electronic, half-metallic and thermoelectric characteristics of pnictide oxides REZnAsO (RE = La, Ce, Nd, Pr, Gd, Eu, Sm, Dy) have been examined using full-potential linearized augmented plane wave (FP-LAPW) technique. The functional GdZnAsO, NdZnAsO and PrZnAsO alloys are predicted as half-metallic ferromagnets within a 100% spin-polarization and a total magnetic moment of 14.00, 6.00 and 4.00 μB, respectively that is promising for spintronic applications. The thermoelectric properties and lattice thermal conductivity of REZnAsO alloys are obtained using the Boltzmann transport theory within the constant relaxation time and Slack equation, respectively. The figure-of-merit (ZT) values of GdZnAsO, NdZnAsO, LaZnAsO, CeZnAsO and DyZnAsO alloys are found to be 0.992, 0.996, 0.943, 0.932, 0.980, respectively. These are promising for future thermoelectric applications.
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