Computational investigation of defect chemistry and structural disorder in IGZO, a transparent conducting oxide and amorphous oxide semiconductor, using DFT, molecular dynamics and machine-learning potentials.
molecular-dynamics density-functional-theory aiida materials-science mace amorphous-materials computational-materials igzo machine-learning-potentials defect-chemistry semiconductor-materials transparent-conducting-oxides oxide-semiconductors oxygen-vacancies
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Updated
Aug 28, 2026 - Python