Shibu Meher

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Questions related from Shibu Meher

Should we use LDIAG while doing ZPL calculation of defect in constrained DFT?

The ZPL energy of internal optical transition in defect is estimated to be the difference between the excited state (calculated by constraining the excited state electronic configuration during...

30 March 2023 4,865 2 View

How to calculate Zero Phonon Line (ZPL), Zero Field Splitting (ZFS) and Frank Condon Coefficient using VASP?

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...

02 February 2022 5,614 0 View