Magnetic and Structural Characteristics of Monolayer Chromium Iodide: A Theoretical Investigation

Abstract

The recent discovery of 2D magnetic systems has inspired research into their fundamental properties and prospective applications.  Emerging 2D materials, chromium trihalides (CrX3, X = Cl, Br, I), exhibit controllable spin-lattice interactions, making them promising  material for nextgeneration technologies in magnonics, spintronic, and magneto electronics. For the investigation of heat transport in a  changing magnetic field, CrI3 stands out as a possible material due to its lowtemperature antiferromagnetic (AFM) interlayer  interactions. This study employs density functional theory (DFT) to examine the convergence criteria, magnetic characteristics across  various magnetic phases, and structural properties of monolayer CrI3. The results of our convergence tests indicate that the optimized  lattice constant is 6.880 Å, which is achieved with an energy cut-off of 40 Ry and a kpoint mesh of 7x7x1, corresponding to the minimum  total energy. Furthermore, our calculations yield a magnetic moment of 3.56 μB per Cr atom, providing insight into the material's  magnetic properties. The optimized lattice constant and magnetic moment obtained in this study provide a fundamental understanding  of monolayer CrI₃ properties, paving the way for the development of novel magnetic and electronic devices. These findings have far- reaching implications for the advancement of spintronic, magnonics, and related fields.