@article{VanpouckeDEP:DiamRelatMater2026,
author = {Danny E.P. Vanpoucke},
title = {Modeling the zero-phonon line of strained {SnV} centers in diamond; {I}ncluding reflections on computational cost and accuracy},
journal = {Diam. Relat. Mater.},
volume = {165},
pages = {113669},
year = {2026},
issn = {0925--9635},
doi = {10.1016/j.diamond.2026.113669},
url = {https://doi.org/10.1016/j.diamond.2026.113669},
keywords = {Tin vacancy, SnV, Density functional theory, Zero-phonon line, pressure coefficient, Hydrostatic strain},
abstract = {Among the group-IV vacancy color centers in diamond, the SnV holds promise for photonics 
		based quantum applications. In this work, the Tin-Vacancy (SnV) zero-phonon line (ZPL) and 
		its pressure coefficient are calculated using first principles approaches. The predicted 
		absolute ZPL position is shown to be strongly influenced by the method and supercell size 
		used. The results are therefore extrapolated to the dilute limit allowing for direct comparison 
		with experiments. The importance of identifying the color-center related Kohn–Sham states is 
		highlighted, as well as the shifting of these states due to electron excitations as well as 
		supercell size and k-point position. In contrast to the absolute ZPL positions, the relative 
		position of the SnV0 ZPL is consistently redshifted about 43nm compared to the SnV− ZPL. In 
		addition, the pressure coefficient is shown to be very robust over different methods, always 
		resulting in a value of about 1.4 nm/GPa, for both SnV0 and SnV−. Finally, the computational 
		accuracy and cost are put into perspective.}
}