02 February 2022 0 6K Report

While exploring the properties of a defect to find out whether it can be used as qubit, one need to calculate ZPL, ZFS, Frank Condon Coefficient? How to calculate these properties using Constrained DFT (CDFT) and HSE method as mentioned in this paper(Article Antisite defect qubits in monolayer transition metal dichalcogenides

)?
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