Authors
YingXing Cheng, Congwei Xie, Zhihua Yang, Shilie Pan
Published in
The Journal of chemical physics. Volume 165. Issue 7. Aug 21, 2026.
Abstract
In this work, we assess two widely used scissors-correction schemes for first-principles calculations of second-harmonic generation in representative borate and phosphate ultraviolet nonlinear-optical (UV-NLO) crystals, namely scheme-L [Z. H. Levine and D. C. Allan, Phys. Rev. Lett. 63, 1719 (1989)] and scheme-N [Nastos et al., Phys. Rev. B 72, 045223 (2005)]. To enable controlled and numerically robust comparisons, we derive a unified static-limit formulation that avoids spurious divergences and is applicable to both schemes, thereby extending earlier static-limit treatments that were effectively restricted to scheme-L. Benchmark calculations show that both schemes largely preserve the spectral line shape while mainly rescaling the overall response. Scheme-N systematically yields 15%-25% larger SHG magnitudes than scheme-L, although for some tensor components and experimental datasets scheme-L shows closer agreement with experiment. We further show that Kleinman symmetry is satisfied in the static limit at the level of the formal theory, whereas apparent violations in practical calculations arise mainly from the numerical approximation used to evaluate generalized derivatives.
PMID:
42607178
Bibliographic data and abstract were imported from PubMed on 18 Aug 2026.
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