Photoionization of negatively charged NV centers in diamond: theory and ab initio calculations
| Autor: | Lukas Razinkovas, Marek Maciaszek, Friedemann Reinhard, Marcus W. Doherty, Audrius Alkauskas |
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| Rok vydání: | 2021 |
| Předmět: |
Condensed Matter - Materials Science
Quantum Physics Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences 02 engineering and technology Computational Physics (physics.comp-ph) 021001 nanoscience & nanotechnology 01 natural sciences 3. Good health 0103 physical sciences 010306 general physics 0210 nano-technology Quantum Physics (quant-ph) Physics - Computational Physics |
| DOI: | 10.48550/arxiv.2104.09144 |
| Popis: | We present ab-initio calculations of photoionization thresholds and cross sections of the negatively charged nitrogen-vacancy (NV) center in diamond from the ground $^{3}\!A_2$ and the excited $^{3}\!E$ states. We show that after the ionization from the $^{3}\!E$ level the NV center transitions into the metastable $^{4}\!A_2$ electronic state of the neutral defect. We reveal how spin polarization of $\mathrm{NV}^{-}$ gives rise to spin polarization of the $^{4}\!A_2$ state, providing an explanation of electron spin resonance experiments. We obtain smooth photoionization cross sections by employing dense $k$-point meshes for the Brillouin zone integration together with the band unfolding technique to rectify the distortions of the band structure induced by artificial periodicity of the supercell approach. Our calculations provide a comprehensive picture of photoionization mechanisms of $\mathrm{NV}^{-}$. They will be useful in interpreting and designing experiments on charge-state dynamics at NV centers. In particular, we offer a consistent explanation of recent results of spin-to-charge conversion of NV centers. Comment: 14 pages, 9 figures |
| Databáze: | OpenAIRE |
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