The discovery of new materials displaying novel electronic, magnetic, and/or optical properties is the driving force behind the continued scientific progress across many disciples and is particularly true in the condensed matter sciences. Due to their highly tunable ground states, structurally and chemically complex oxides are one of the most promising classes of materials in which to realize new emergent phenomena that could not only challenge our current understanding of condensed matter but also provide real solutions for technological advances in for example the energy sciences and electronics. The traditional exploratory route to identify such materials, however, is quite demanding, as there are an enormous number of possible tertiary and quaternary bulk compounds that have yet to be identified, much less characterized. Additionally, recent advances in synthesis techniques facilitate tailoring and enhancing the properties of complex materials at the atomic scale, greatly extending the design variables. The approach that we are developing to tackle this challenge is not a matter of simply optimizing material parameters. It is however a novel, ab initio approach towards materials discovery that will accelerate innovation in condensed matter physics by providing efficient strategies to survey this vast space of never-before-seen materials to target for synthesis.


We use a combination of microscopic models, symmetry principles, and crystal chemistry to develop a general set of chemically and physically intuitive mechanisms and design rules. We then use first-principles computational techniques such as density-functional theory to screen potential realizations of these rationalized design criteria; first-principles density-functional methods recently have proved a powerful tool for studying the properties of complex materials at the level of atoms and electrons, without the need for empirical input.   Crucial to the success of the proposed program is a continued dialog with experimentalists.


Cornell Complex Oxide