First-principles theoretical prediction and analysis of materials with nontrivial electronic topology

Abstract

Electronic structure calculations based on Kohn-Sham density functional theory (DFT) are thus far proved to be a widely popular and highly successful theory in condensed matter physics and materials science. DFT has shown unprecedented accuracy in predicting and explaining the macroscopic as well as microscopic properties of materials in the bulk form, surfaces and interfaces, which are quantitatively comparable to the experimental measurements. With the predictive capability of DFT along with advances in supercomputing resources, a large number materials can be screened to find the required properties, thereby reducing the efforts of experimentalists and making research and scientific exploration of materials cost-effective. Novel materials and their exotic properties can be predicted within DFT. While some of the predictions can be readily realized within the laboratory, some of them may not be feasible in immediate experimental realization within the existing experimental capabilities. This confidence, flexibility and success of DFT stem from its ability to compute properties of materials with no adjustable parameters. Properties of condensed phases of matters are characterized by arrangements of the electrons, their interaction among theM.S.elves and with ions.