Interfaces of B20 compounds

Materials in modern devices are nominally restricted by various impurities and defects, reducing desired transport phenomena and increasing waste heat. This restriction leads to a solid investment to create high-quality single crystals. However, 2D planar defects can potentially increase select transport phenomena, such as the spin and anomalous Hall effect in systems that break inversion symmetry. We use the first principal calculations to investigate 2D planar twinning interfaces in B20 compounds. Intuitive tight-binding Hamiltonians are used to understand the role of symmetry and to reduce the complexity of the interface band structure. We employ supercell calculations where the area of the interface is restricted to the primitive cell interface. The calculations are carried out for four materials, magnetic, metallic, topological, and insulating. The analysis focuses on the most energetically favorable relaxed interface compared to the pristine bulk, where strain can further increase stability. Our results show that the spin and anomalous Hall effect can be significantly increased due to the increase in spin-orbit coupling with the change in atomic potential at the interface.