نتایج جستجو برای: principles calculations

تعداد نتایج: 248355  

Journal: :Monthly Notices of the Royal Astronomical Society 2001

Journal: :Physical Review Materials 2021

Oxygen vacancies play significant roles in various properties of oxide materials. Therefore, insights into the oxygen can facilitate discovery better To achieve this, we developed codes for high-throughput point-defect calculations and applied them to characterize 937 oxides. From resulting large dataset, analyzed vacancy structures formation energies constructed machine-learning regression mod...

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