Density functional theory and scanning transmission electron microscopy: synergistic tools for materials investigation

Abstract

A combination of first principles density functional calculations and aberration corrected scanning transmission electron microscopy is used to investigate a number of topical issues in condensed matter and materials physics: Structural and optical properties of magnesium doped alumina; the origin of colossal ionic conductivity in oxide multilayers; Atom-by-atom identification of point defects in single layer boron nitride with annular dark field STEM and DFT; Hybrid density functional theory applied to LCMO; Optical gaps of free and embedded Si nanoclusters; Origin of white light emission from CdSe nanoclusters. In each of these cases the underlying physics of the respective phenomena was elucidated.