Hybrid interfaces between dissimilar materials exhibit unique properties and functionalities that cannot be found in either constituent in the bulk. Such interfaces lie at the heart of semiconductor, spintronic, and quantum devices. The device functionality and performance often hinge on the electronic and magnetic properties of the interface, as well as on its quality. As devices become increasingly smaller precise control over interface structure becomes increasingly critical. At the same time, the configuration space of possible inorganic interfaces is vast and largely underexplored, owing to the almost infinite number of ways different materials can be combined to form interfaces. The experiments required to fabricate high-quality defect-free interfaces and devices are costly and time consuming. Therefore, it is unfeasible to explore the space of possible structures and compositions by experimental means alone. Computer simulations may significantly accelerate the discovery and design of new inorganic interfaces with desirable properties for semiconductor, spintronic, and quantum devices. This talk will discuss density functional theory (DFT) methods for interface simulations with applications to magnetic and topological interfaces.
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