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Quantum Point Defects in 2D Materials (QPOD) Database

posted on 2022-05-16, 11:00 authored by Fabian Felix Bertoldo, Sajid Ali, Simone Manti, Kristian Sommer ThygesenKristian Sommer Thygesen

The database contains structural, thermodynamic, electronic, magneto-optical properties of 500 distinct intrinsic point defects in 2D Materials. The properties are calculated by density functional theory (DFT) as implemented in the GPAW electronic structure code. The workflow was constructed using the Atomic Simulation Recipes (ASR) and executed with the MyQueue task manager. For each defect, different charge states are available resulting in more than 2000 rows for this database.

A detailed description of how to access the data and how to work with it in practice is described on the webpages of the QPOD database.


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