Magnetismo en sistemas bidimensionales: caracterización y obtención de los parámetros magnéticos del diyoduro de cromo (cri2)

Abstract

Monolayer heterostructures of magnetic materials are unique platforms for the study of phenomena related to spin in two dimensions, having promising applications in spinotronics and magnonics devices that are still on the rise. Therefore, the objective of the present investigation was to characterize the electronic structure of the monolayer of the two-dimensional magnetic material chromium II iodide (Crl2). The methodology implemented had a quantitative approach, an ab-initio approach was used using density functional theory, a computational quantum mechanical modeling method. The calculations for the characterization of the monolayer first started from obtaining the macroscopic ground state structure of Crl2 with its respective magnetic arrangements; These calculations were carried out using the Viena Ab-initio Simulation Package (VASP), software that calculates an approximate solution to the Schrödinger equation. Various generalized gradient approximation (GGA) correlation and exchange functionals were used in the macroscopic and hand-layer calculations, while the open source Phonopy software was used for the calculation of phonons in the hand-layer limit. Through this methodology it was determined that the macroscopic ground state structure of Crl2 is the orthorhombic phase with antiferromagnetic ordering using PBE and using PBE for solids the monoclinic phase with antiferromagnetic ordering as the ground state structure was obtained. In the monolayer limit, it was determined that both the orthorhombic and monoclinic structures lead to the same 2D system, with an antiferromagnetic ground state ordering and that it is stable according to the phonon calculations carried out. In addition, and more importantly, the crystalline anisotropy of the system and the easy magnetization axis of the 2D system using spin-orbit coupling calculation.