orbital ordering
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DFT implementationOutcome
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

LED  CdO_Yelectride  igzo4-stability
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