Improvements in computational chemistry methods have provided the foundation necessary for exploring new, complex materials systems. Two approaches are generally employed when using these codes to investigate structure-composition-property relationships. The first creates a model that accurately describes the electronic structure of a known compound to further the understanding of the system. For example, my research has focused on a series of intermetallic borides that display cooperative magnetic behavior dependent on their total valence electron count. Due to the complex nature of the magnetic ordering in these metals, interpreting the magnetization data is often ambiguous. However, accurately calculating the exchange interactions at a given valence electron count, allows us to identify the magnetic ordering that best explain the data. Not only does this assist in data analysis, but it can also help us predict the magnetic ordering for unprecedented compounds.1-3The second method uses first-principles calculations as a screening tool to select compounds with a desired property without labor-intensive sample preparation. For example, oxides that have highly connected polyhedral units tend to be efficient hosts for down-conversion phosphors by shutting down non-radiative relaxation pathways. The best metric, we believe, to compare connectivity in a structure is by approximating the Debye temperature through the elastic constants. This approach will allow us to screen oxides rapidly prior to sample preparation, a process that can save time and money as part of the search for new phosphor materials. These examples from my research experiences show how first-principles methods can be applied to various types of materials, from wide band-gap oxides to magnetic metals, and assist in the design of novel functional materials.(1) Brgoch, J., et al. J. Am. Chem. Soc. 2011 , 133, 6832.(2) Goerens, C., et al. Inorg. Chem. 2011 , 50, 6289.(3) Goerens, C.; Brgoch, J., et al. Submitted 2013 .

Materials design by first-principles

246th National Meeting (2013)

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