Exploring Properties of Surfaces and Epitaxial Interfaces through Combined First-Principle and Empirical Simulations and Advanced Software Tools

At the interface between two materials, unique physical properties and functionalities can emerge that do not exist in either material alone. Epitaxial inorganic interfaces are crucial for semiconductor, spintronic, and quantum devices. First-principle simulations based on density functional theory (DFT) can elucidate the electronic and magnetic properties of interfaces and relate them to their structure and composition at the atomic scale. Furthermore, DFT simulations can predict the structure and properties of candidate interfaces, guiding experimental efforts in promising directions. However, DFT simulations of interfaces can be technically complex, computationally expensive, and difficult to analyze. In this thesis, I propose two software tools, Ogre and VaspVis, that efficiently generate and optimize surfaces and epitaxial interfaces, and visualize the results of electronic structure calculations. Through a series of papers, building up from surfaces and culminating in triple-layered epitaxial interfaces, I demonstrate how the tools developed in Ogre and VaspVis, used in conjunction with DFT, can lead to powerful insights that guide experimental efforts towards new discoveries.