A comprehensive computational investigation of the physical properties of the novel quaternary Heusler alloys TiZrRhX (X = Al, Ga)

Abstract

Through an ab-initio calculation employing the full-potential linearised augmented plane-wave (FP-LAPW) method, we present detailed computational results of the physical properties of TiZrRhX (X = Al, Ga) quaternary Heusler (QH) alloys based on a new atomic configuration. The equilibrium ground state of properties was predicted, revealing that the newly investigated quaternary Heusler compounds are energetically stable in the α-phase structure within the ferromagnetic order. The present compounds' computed structural parameters are very similar to those obtained in theoretical data. The compounds' formation energies have been examined to determine the thermodynamical stability. Both compounds exhibit a half-metallic ferromagnetic behaviour with semiconductor character in the minority spin channel, as demonstrated by their magnetoelectronic properties. This tendency is confirmed by the integer values of total magnetic moments, which likewise follow the Slater–Pauling rule. To evaluate the compounds' thermoelectric performance and predict potential high-tech applications, the transport properties are also calculated across a wide temperature range, from 300 to 800 K.