Influence of the Hubbard U Parameter on the Structural, Electronic, Magnetic, and Transport Properties of Cr/Fe/Zr-Based MBenes
Isabel M. Arias-Camacho
Abstract:Although relatively new, MBenes are gaining prominence due to their outstanding mechanical, electronic, magnetic, and chemical properties, and they are predicted to be good electrodes for catalytic processes as well as robust 2D magnets with high critical temperatures, to mention some of their intriguing attributes. From all their multiple stoichiometries, a theoretical study of their orthorhombic and hexagonal phases in the framework of density-functional theory is performed in this work. The results suggest … Show more
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