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Filtering by: Related Items See related dissertation, "Computational Investigations of Transition Metal Catalyses and Amorphous Metal Oxides : Accelerating Scientific Discovery Through Automation" (access restricted until June 8, 2017). Remove constraint Related Items: See related dissertation, "Computational Investigations of Transition Metal Catalyses and Amorphous Metal Oxides : Accelerating Scientific Discovery Through Automation" (access restricted until June 8, 2017).

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  • SCF-Energies.csv

    Creator:
    Mustard, Thomas J. L.
    Abstract:
    We computed band gaps of amorphous oxides within the In-Ga-Zn triad. These included ZnO, Ga2O3, In2O3, Ga2ZnO4, Ga2Zn8O11, In2ZnO4, InGaZnO4, and InGaO3. Comparing the computed band gap to experimental measurements, the results were promising with a mean unsigned error of 0.28 eV and an unsigned standard deviation of 0.28 eV....

  • IGZO_Input_and_Log_Files.zip

    Creator:
    Mustard, Thomas J. L.
    Abstract:
    We computed band gaps of amorphous oxides within the In-Ga-Zn triad. These included ZnO, Ga2O3, In2O3, Ga2ZnO4, Ga2Zn8O11, In2ZnO4, InGaZnO4, and InGaO3. Comparing the computed band gap to experimental measurements, the results were promising with a mean unsigned error of 0.28 eV and an unsigned standard deviation of 0.28 eV....

  • Pseudopotentials.zip

    Creator:
    Mustard, Thomas J. L.
    Abstract:
    We computed band gaps of amorphous oxides within the In-Ga-Zn triad. These included ZnO, Ga2O3, In2O3, Ga2ZnO4, Ga2Zn8O11, In2ZnO4, InGaZnO4, and InGaO3. Comparing the computed band gap to experimental measurements, the results were promising with a mean unsigned error of 0.28 eV and an unsigned standard deviation of 0.28 eV....

  • README_IGZOBandGap_20150611.txt

    Creator:
    Mustard, Thomas J. L.
    Abstract:
    We computed band gaps of amorphous oxides within the In-Ga-Zn triad. These included ZnO, Ga2O3, In2O3, Ga2ZnO4, Ga2Zn8O11, In2ZnO4, InGaZnO4, and InGaO3. Comparing the computed band gap to experimental measurements, the results were promising with a mean unsigned error of 0.28 eV and an unsigned standard deviation of 0.28 eV....

  • Predicting Amorphous Metal Oxide Band Gaps: Rapid Band Gap Prediction of Amorphous Metal Oxides- 250 Stoichiometry Dataset

    Creator:
    Mustard, Thomas J. L.
    Abstract:
    We computed band gaps of amorphous oxides within the In-Ga-Zn triad. These included ZnO, Ga2O3, In2O3, Ga2ZnO4, Ga2Zn8O11, In2ZnO4, InGaZnO4, and InGaO3. Comparing the computed band gap to experimental measurements, the results were promising with a mean unsigned error of 0.28 eV and an unsigned standard deviation of 0.28 eV....
    Resource Type:
    Dataset