An Ab initio Investigation of the Structural, Electronic, and Magnetic Properties of Nickel-based Chloride Simple Perovskite

Abstract

Materials for spintronics applications are required to be half-metals and magnetic. In this study, the structural, electronic, and magnetic properties of C NiCl simple perovskite material were investigated. The spin-polarised S 3 density functional theory approach was utilised for the calculation of electronic and magnetic properties using a hybrid functional. Investigation revealed from its formation energy that the material is thermodynamically stable. The electronic band structure revealed that the material is half-metal having no gap in the spin-up channel and a wide gap in the spin-down channel. The magnetic moment of magnitude 2.0 μ /fu realised suggested that the material is B magnetic. These suggest that C NiCl simple perovskite material may be viable for spintronics application.