Project activities include:
Structure and electronic properties of defects in insulators and semiconductors.
High-throughput screening of thermoelectric materials.
High-throughput screening of ferroelectric materials.
Interpretation of experimental x-ray absorption spectra in terms of local atomic structure.
Structure of two-dimensional materials and films.
Thermodynamics of flexible microporous materials for gas storage.
Related NIST Projects
Selected recent publications
K. F. Garrity, “High throughput first-principles search for new ferroelectrics” (arXiv:1610.04279v1)
E. Cockayne, “Thermodynamics of the Flexible Framework Metal-Organic Framework Material MIL-53(Cr) from first principles” (J. Phys. Chem. C (2017) 121, 4312.)
K. F. Garrity, “First-principles search for n-type oxide, nitride, and sulfide thermoelectrics” (Phys. Rev. B (2016) 94, 045122.)
E. Cockayne et al. “Structure of periodic crystals and quasicrystals in ultrathin films of Ba-Ti-O” (Phys. Rev. B (2016) 93, 020101.)
L. A. Walsh et al., “Hard x-ray photoelectron spectroscopy and electrical characterization study of the surface potential in metal/Al2O3/GaAs(100) metal-oxide-semiconductor studies” (Phys Rev. B (2013) 88, 045322.)