0000000000776895
AUTHOR
David J. Singh
Electronic structure, localization, and spin-state transition in Cu-substitutedFeSe:Fe1−xCuxSe
We report density-functional studies of the ${\text{Fe}}_{1\ensuremath{-}x}{\text{Cu}}_{x}\text{Se}$ alloy done using supercell and coherent-potential approximation methods. Magnetic behavior was investigated using the disordered local moment approach. We find that Cu occurs in a nominal ${d}^{10}$ configuration and is highly disruptive to the electronic structure of the Fe sheets. This would be consistent with a metal-insulator transition due to Anderson localization. We further find a strong crossover from a weak moment itinerant system to a local moment magnet at $x\ensuremath{\approx}0.12$. We associate this with the experimentally observed jump near this concentration. Our results are …
Future directions in solid state chemistry: report of the NSF-sponsored workshop
Abstract A long-established area of scientific excellence in Europe, solid state chemistry has emerged in the US in the past two decades as a field experiencing rapid growth and development. At its core, it is an interdisciplinary melding of chemistry, physics, engineering, and materials science, as it focuses on the design, synthesis and structural characterization of new chemical compounds and characterization of their physical properties. As a consequence of this inherently interdisciplinary character, the solid state chemistry community is highly open to the influx of new ideas and directions. The inclusionary character of the field’s culture has been a significant factor in its continu…