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Theoretical Modeling of Two-dimensional Magnetic Materials
He, Junjie ; Nachtigall, Petr (advisor) ; Zhang, Gang (referee) ; Blonski, Piotr (referee)
Two dimensional (2D) materials, such as graphene, phosphorene and transition metal chalcogenides, have received a great attention in recent years due to their unique physical and chemical properties. A majority of 2D materials is intrinsically non-magnetic, therefore, their applications in spintronics are limited. The design and synthesis of new 2D materials with intrinsic magnetism and high spin-polarization remains a challenge. Computational discovery of new 2D materials with desired magnetic and electronic properties is the subject of this thesis. Using density functional theory with PBE, PBE+U and HSE06 functionals, we have systematically investigated the structure, electronic, magnetic and topological properties of novel 2D materials. Investigated materials include MXenes and layered transition-metal trihalides, both with great potential applications in spintronic devices. Four different classes of materials showing unique magnetic properties were investigated and reported in this thesis. (1) Asymmetrically functionalized MXenes were studied. The coexistence of the fully compensated antiferromagnetic order (zero magnetization) and completely spin-polarized semiconductivity was found for the first time. Moreover, the spin carrier orientation and induced transition from bipolar antiferromagnetic...
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