DFT Calculations of Half-Metallic Ferromagnetism and Transport Properties of Cubic KCrX3 (X = Cl, Br, I) Halides for Spintronics and Energy Conversion Applications

Abstract

This paper investigates the properties of cubic halides KCrX3 (X = Cl, Br, I) compounds focusing on their half-metallic (HM) ferromagnetic and thermoelectric characteristics. The analysis is performed using the Wien2k and BoltzTrap coding. The stability of our compounds in the ferromagnetic (FM) phase is established by the higher energy release compared to the antiferromagnetic (AFM) phase. The calculated value of Poisson ratio and Pugh ratio greater than their cutoff limit (0.26 and 1.75) reveal that our examined materials are ductile in nature. To examine the electronic structure, the Trans-Bhala modified Becke Johnson potential (TB- mBJ) is employed to investigate half-metallic nature. The density of states (DDS) analysis indicates significant contributions from X-p states in the valence band and Cr 3d-states in the conduction band. A comparative analysis of crystal field () and exchange (indirect (Pd) and direct (d)) energies provides insights into the primary role of electronic spin in the ferromagnetic behavior. The observed value (4 μ B) of total magnetic moment of the investigated halide perovskites suggest that they could be promising candidates for spintronic materials. Lastly, we compute the thermoelectric parameters within a temperature range of 200 K to 800 K to explore the potential application in renewable energy devices.