Magnetism and topological features in the novel 2D systems of osmium-based halides OsX3(X:Cl,Br,I)
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Date
2023-03-07
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Universidad Industrial de Santander
Abstract
The recently discovered 2D magnetic van der Waals crystals, pos- sess novel physical characteristics and the potential of being topological materials. Advances in experimental techniques for synthesizing and characterization of mono- layer materials have demonstrated the theoretically predicted magnetic properties, disproving the applicability of the Mermin-Wagner theorem. Also, allows the design of innovative devices. There is a great interest in the theoretical prediction of topolog- ical materials such as the Chern insulator due to the promising applications of these systems in areas such as spintronics and quantum computing. Theoretical studies of transition metal tri-halide compounds have shown the presence of both proper- ties, inherent magnetic ordering and non-trivial topology. Therefore we focused our efforts on the theoretical exploration of the electronic, magnetic and topological fea- tures of the compound family OsX3 with (X: Cl, Br, I) from the density functional theory (DFT) framework. The selection was taken based on the characteristics of this new condensed matter system: a break of time reversal symmetry due to intrinsic magnetism, hexagonal symmetry and high spin-orbit coupling. With these conditions the emergence of non-trivial topological properties are expected, such as protected metallic edge states and the quantum anomalous Hall effect. We demonstrate the importance of the electronic structure description for an accurate study of these prop- erties and the high sensitivity of the theoretical prediction of these characteristics to the treatment of electronic correlation. Moreover, the development of a topological characterization tool CHERN from DFT calculations is presented.
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Teoría del funcional de la densidad, DFT, Materiales 2D, Trihalogenuros basados en Osmio, Materiales topológicos, Número de Chern, Magnetismo 2D