AB-INITIO CALCULATION OF THE STRUCTURAL, MECHANICAL, AND ELECTRONIC PROPERTIES OF TaIrX (X =GE AND SN) HALFHEUSLER ALLOYS.

ABSTRACT

The electronic, mechanical, and structural properties of the well-known Half Heusler compounds TaIrSn and TaIrGe were fully explored using a framework of first principles computations, semi-classical Boltzmann equations, and constant relaxation time approximation. This report evaluates the conductivities of the electrical and electronic systems. These materials' lattice thermal conductivity decreases as temperature rises. These materials are semiconductors, as revealed by the computed results.