Computational Modeling of Organic Molecule Ferromagnetic Metal Interface and Electronic Structure and Magnetism of Low Dimensional Chromium Trihalides

Abstract

The ability to manipulate the spin degree of freedom offers new opportunities in the newlineform of spintronic devices, which have several applications envisaged in the fields of newlinemagnetic storage, quantum computing and quantum sensing. These new spintronic newlinedevices claim to provide better efficiency and possibilities while consuming less power newlinethan conventional electronic charge based devices. The emerging field of molecular newlinespintronics includes among other area, the computational modeling and study of newlineorganic-ferromagnetic interfaces and low dimensional magnetic materials. The newlineadsorption of organic molecules on a ferromagnetic surface and their consequent newlinemagnetization is a prominent field of study in this area. newlineWe employ Density Functional Theory to model and study the adsorption of organic newlinemolecules such as benzene, hexafluorobenzene, cyclobutadiene, and pyridine on the newlinemodel ferromagnetic surface Fe/W(110). These molecular adsorptions alter the moment newlineof the interface, and an induced moment that is inverted with respect to the surface newlinemagnetization is observed on the molecular site. Benzene and cyclobutadiene were newlinechosen to understand the difference in the mechanism of bonding of the molecule with newlinethe ferromagnetic interface and resulting spin polarization. Hexafluorobenzene and newlinepyridine were expected to show the changes due to the functionalization of benzene newlinemolecule, on the adsorption and spin polarization on a ferromagnetic surface. newlineNew spintronic materials and devices can be developed by tailoring the electronic newlineand magnetic properties of Two Dimensional (2D) materials. Chromium trihalides newline(CrX3 - X: F, Cl, Br, I) are a family of metal trihalides that exhibits intrinsic magnetism. newlineThe engineering of electronic and magnetic properties of CrX3 is an interesting field of newlineresearch for spintronics applications.