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Title page for ETD etd-01202012-101148

Type of Document Dissertation
Author Pennycook, Timothy John
URN etd-01202012-101148
Title Density functional theory and scanning transmission electron microscopy: synergistic tools for materials investigation
Degree PhD
Department Physics
Advisory Committee
Advisor Name Title
Prof. Sokrates T. Pantelides Committee Chair
Dr. Maria Varela Committee Co-Chair
Dr. Mark P. Oxley Committee Member
Prof. Kalman Varga Committee Member
Prof. Sandra J. Rosenthal Committee Member
  • scanning transmission electron microscopy
  • density functional theory
Date of Defense 2012-01-11
Availability unrestricted
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.
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