Machine learning interatomic potentials fine-tuned on first-principles relaxation data accurately reproduce phonon spectra and optical lineshapes for defects, matching explicit calculations and experiments.
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cond-mat.mtrl-sci 2years
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Negatively charged N_Si V_N centers in C1h symmetry and their pseudo-Jahn-Teller distorted forms in silicon nitride produce polarized ZPL emissions at 2.46 eV and 1.80 eV with Debye-Waller factors of 33% and 41%.
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Machine Learning Phonon Spectra for Fast and Accurate Optical Lineshapes of Defects
Machine learning interatomic potentials fine-tuned on first-principles relaxation data accurately reproduce phonon spectra and optical lineshapes for defects, matching explicit calculations and experiments.
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Origin of Bright Quantum Emissions with High Debye-Waller factor in Silicon Nitride
Negatively charged N_Si V_N centers in C1h symmetry and their pseudo-Jahn-Teller distorted forms in silicon nitride produce polarized ZPL emissions at 2.46 eV and 1.80 eV with Debye-Waller factors of 33% and 41%.