We develop first-principles-based methods for prediction of atomic arrangements and properties in advanced materials and develop tools for the prediction and interpretation of experimental x-ray absorption spectra, microscopy images, etc.
Project activities include:
Electronic structure of semiconductor-oxide interfaces.
Thermodynamics of flexible microporous materials for gas storage
Gas adsorption in microporous materials
Analysis of topological materials, including magnetic topological insulators
High-throughput screening of topological materials, dielectrics, ferroelectrics, thermoelectrics, etc.
Interpretation of experimental X-ray absorption spectra in terms of local atomic structure
Structure and electronic properties of defects in solid solutions
Automation of tight-binding modeling for materials analysis
K. Choudhary et al. “High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses,” npj Comp. Mater., 6, 64 (2020) https://doi.org/10.1038/s41524-020-0337-2
K. Choudhary et al., “Computational search for magnetic and non-magnetic 2D topological materials using unified spin–orbit spillage screening,” npj Comp. Mater., 6, 49 (2020)https://doi.org/10.1038/s41524-020-0319-4
N. F. Quackenbush et al., “Accurate band alignment at the amorphous Al2O3/p-Ge(100) interface determined by hard x-ray photoelectron spectroscopy and density functional theory”, Phys. Rev. Materials, 2, 114605 (2018) https://doi.org/10.1103/PhysRevMaterials.2.114605