Electronic Structure and Charge Transition Levels in Oxygen deficient monoclinic Zirconia

https://doi.org/10.6084/m9.figshare.30119158

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posted on 2025-09-14, 05:11 authored by Sanat Kumar Gogoi, Manish Jain

<p dir="ltr">This is a supportive data for the calculation of charge transition levels (CTLs) in oxygen deficient monoclinic Zirconia (m-Zirconia). We have used DFT+GW formalism which is a robust and modern way to calculate charge transition levels in a system. Our results agrees very well with experimentally observed values.</p>

Funding

National Supercomputing Mission of the Department of Science and Technology, India

Science and Engineering Research Board of the Department of Science and Technology for financial support under Grants No. DST/NSM/R&D HPC Applications/2021/23 and No. EMR/2016/007984.

Electronic Structure and Charge Transition Levels in Oxygen deficient monoclinic Zirconia

Funding

National Supercomputing Mission of the Department of Science and Technology, India

Science and Engineering Research Board of the Department of Science and Technology for financial support under Grants No. DST/NSM/R&D HPC Applications/2021/23 and No. EMR/2016/007984.

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