Research Projects

The experimental realization of two-dimensional (2D) magnetic materials has opened up a vast research prospect for integrating magnetic properties into heterostructures of 2D materials. The functionalities of such magnetic heterostructures can be controlled at various levels by means of strain, chemistry, optical and electrical properties, etc. A thorough theoretical understanding of essential key concepts explaining the control and manipulation of magnetic states through coupling to external perturbations such as strain, light, proximity effect, etc. is crucially important. This project proposes first-principles electronic structure calculations aiming to the microscopic understanding of the magnetic interaction in 2D materials and in the heterostructures made of such materials which in turn would provide guidance to future experimental work in the field. The proposed theoretical study has broadly two aspects; (a)Identification and explanation of magnetic properties in transition metal halides or chalcogenides as a “free-standing” material. (b) Study of the magnetic interactions in the same materials as they are modified by the presence of another 2D material(s) in a heterostructure. Besides the study of magnetism-driven properties in these materials, using our first-principles calculation we aim to identify materials combinations that would be most suitable for manipulating such magnetic properties.