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teocobos / igzo-defect-modelling

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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
  • Updated Aug 31, 2026
  • Python

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