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	Computational Methods Full-potential linearized augmented plane wave (FLAPW) LDA, GGA, sX-LDA bulk, interfaces, surfaces, multilayers, low-dimensional structures impurities and point defects phase stability, fracture and deformation Slide1   Slide2 geometry optimization electronic, magnetic, optical, thermoelectric properties spin-orbital coupling Linearized muffin-tin orbital method (LMTO-ASA) LSDA+U spin, charge and orbital ordering exchange interaction parameters VASP PBE, hybrid functionals ab-initio molecular dynamics liquid-quench Slide DMol3 molecules, polymers, and solids Length scales in computer modeling Evolution of Computational Materials Science
	Conventional n-type Transparent Conducting Oxides Transparency vs Conductivity: Band Structure Basic Devices with a TCO layer Basic Properties of TCOs    Optical Properties Origin of good Conductivity: Electron Effective Mass TCO materials Trade-Off between Transparency and Conductivity: Sn-doped In2O3 Vacancy Formation in Binary TCOs  Hybrid Nature of Conduction Band in Multicomponent Oxides Effective Mass Averaging in layered RAMO4 Complex Defect Chemistry in Multicomponent TCOs Transition Metal Doping Conducting Cement - Mayenite Conventional vs ``Ideal`` TCOs Non-oxide transparent conductors: GaN
	Amorphous Oxide Semiconductors Crystalline vs Amorphous Building blocks of amorphous oxides Length scales across c-a transition Transport regimes across c-a transition

Missouri S&T

Physics Department

Materials Research Center