Current Projects:
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Some of the ongoing work in our laboratory includes studies aimed at providing a better fundemental understanding of the atomic-scale thermal and vibrational properties of such materials. We are using NMR spectroscopy to study anharmonic vibrational behavior of encapsulated ions, and the corresponding effect on the thermoelectric properties. Modeling by ab initio methods also helps us to understand the physical structure of substituted materials, and we are studying thermoelectric, transport, and magnetic behavior of these materials as well. Some of this work has focused on group-IV clathrate materials, with fullerene-type cages encapsulating rare earth and alkaline earth ions. The encapsulated ions can contribute to glass-like vibrational properties as well as enhanced magnetic and superconducting behavior. In addition to these materials we are currently studying a wide range of thermoelectrics and thermoelectric materials, including skutterudites, chalcogenides such as Cu2Se and CuAgSe, and delafossite oxides.
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I. General notes on NMR shifts in solids, and Crystallographic tensors: determining the shift tensor symmetries based on crystal point groups vs. shift tensor symmetry. II. Some notes on common shift notation conventions: including standard notations for chemical shifts, also Knight shifts and quadrupole shifts. III. Notes on NMR Knight shift and Chemical shift mechanisms, and computational notes. |