Structural Stability, Mechanical Behavior, Electronic Feature, and Magnetic Properties of CrMnRhZ (Z = Sn, Sb) Heusler Alloys: Prospects for New Spintronic Devices

Using density functional theory (DFT), we conduct a comprehensive theoretical investigation of the quaternary Heusler alloys CrMnRhZ (Z = Sn, Sb). Our study focuses on analyzing the stability, electronic structure, magnetism, exchange interactions, and Curie temperature of these alloys. The calculation results show that CrMnRhSn and CrMnRhSb exhibit half‐metallicity. The magnetic calculations show that the alloys have integer magnetic moments and adhere to the Slater–Pauling rule, M _t  =  Z _t − 24. Based on crystal field theory, orbital hybridization theory, and exchange interactions, the coupling mechanism of electrons and the origin of integer magnetic moments are analyzed. Based on the Heisenberg model, we use the Monte Carlo method to calculate the Curie temperatures of CrMnRhZ (Z = Sn, Sb), which were 480 and 230 K, respectively. Our simulations show that although both compounds exhibit half‐metallic properties, their practical application is limited by distinct challenges.