Laboratory of Digital Material Science

The task of finding new ways to store and process information is extremely urgent at the present time, since traditional silicon technologies have actually reached the limit of information recording density and further miniaturization. One solution to this problem is to consider the electron as a charge carrier with two main "degrees of freedom" determined by its spin. Thus, thanks to the effects of giant and tunnel magnetoresistance, spin transfer effects and a number of other fundamental properties, spintronic devices are currently being actively developed - the basis of new generation information storage and processing technologies. However, despite the proven high potential of spintronic technologies (in terms of low power consumption and speed), they are still in their infancy on the scale of the consumer market. It is expected that magnetoresistive (MRAM) devices will soon be able to compete with conventional flash memory. But for this it is necessary to solve a number of problems that require the development of methods for the synthesis of stable nano-sized heterostructures and methods for controlling their properties at the atomic level. Two-dimensional materials can play a key role in solving these problems. Indeed, since the discovery of graphene and related materials, atomically thin films have been seen as a potential component of ultra-compact device architectures and radically new ways of processing information. Scientific advances in spintronic devices based on 2D materials, as well as recent progress in large-scale co-integration of 2D structures with traditional microelectronics materials, have opened promising prospects for the development of MRAM technology. The project proposes for the first time to conduct a comprehensive theoretical study of a number of promising tunneling magnetic heterostructures (TMHs) based on ferromagnetic and two-dimensional materials, for which it is possible to observe the effects of magnetoresistance and spin injection - the basis for the operation of spin valves and transistors. Thus, new interfaces based on iron and cobalt, including semi-metallic Heusler alloys, and their heterojunction with two-dimensional structures such as graphene and transition metal dichalcogenides with different compositions will be studied. Despite the wide popularity of these materials individually, heterostructures based on them have not been sufficiently studied, and experimental work and further application for spintronic applications first require a detailed theoretical analysis of the structure, properties and nature of spin-related effects. In the project, using quantum chemical modeling and nonequilibrium transport methods, for the first time detailed information on the electronic and magnetic configuration of the most promising TMGs will be obtained, the equilibrium properties of heterojunctions will be described, quantum conductivity will be calculated and the effect of tunneling magnetoresistance will be studied. In addition, for the first time, tunnel heterostructures with an embedded layer of MoO3 oxide, which is promising for efficient spin injection in two-dimensional materials due to the proximity effect, will be simulated and studied. The results obtained will significantly expand the field of knowledge about the spin-transport properties of new magnetic heterostructures based on experimentally known ferromagnetic materials and two-dimensional films. The prospects for their use in magnetoresistive and other spintronic devices will also be substantiated in detail.