Magnetism in 2D Manganese: A Density Functional Theory Investigation

March Meeting Abstract

Confinement Heteroepitaxy (CHet) is a process in which a metal is intercalated between epitaxial graphene and SiC. To date, most metals that have been used in this process are p-block metals, some examples of which are gallium and indium. Manganese has a similar cohesive energy to these metals, making it a good candidate for one of the first CHet transition metals. Manganese is also interesting magnetically due to half-filled d-shell and novel antiferromagnetic ordering in bulk. Using Density Functional Theory, we predict several monolayer and multilayer phases. One monolayer phase we predict is a ferromagnetic semimetal, and another is predicted to be a ferrimagnetic metal. We employ the Strongly Constrained and Appropriately Normed (SCAN) functional due to its prediction of the accurate lattice parameters of the ground state phase of bulk manganese (α-Mn) [1]



Reference:

[1] A. Pulkkinen, B. Barbiellini, J. Nokelainen, V. Sokolovskiy, D. Baigutlin, O. Miroshkina, M. Zagrebin, V. Buchelnikov, C. Lane, R. S. Markiewicz et al., Coulomb correlation in noncollinear antiferromagnetic α-Mn, Phys. Rev. B 101, 075115 (2020).