Table 4 Comparison between the DFPT values from the NLO DB and experimental ones for the relevant diα components of some well-known nonlinear optical crystals as collected in ref. 11.
From: Second-harmonic generation tensors from high-throughput density-functional perturbation theory
Formula | MP-id | Point group | \(| {{\boldsymbol{d}}}_{{\boldsymbol{i}}{\boldsymbol{\alpha }}}^{{\bf{Exp}}{\boldsymbol{}}.}| \) (pm/V) | \(| {{\boldsymbol{d}}}_{{\boldsymbol{i}}{\boldsymbol{\alpha }}}^{{\bf{DFPT}}}| \) (pm/V) | \(| {{\boldsymbol{d}}}_{{\boldsymbol{i}}{\boldsymbol{\alpha }}}^{{\bf{DFPT}}}-{{\boldsymbol{d}}}_{{\boldsymbol{i}}{\boldsymbol{\alpha }}}^{{\bf{Exp}}.}| /{{\boldsymbol{d}}}_{{\boldsymbol{i}}{\boldsymbol{\alpha }}}^{{\bf{Exp}}.}\) |
|---|---|---|---|---|---|
Ba(BO2)2 | mp-5730 | 3m | d22(1.064 μm) = 2.20 | d22 = 3.01 | 36.32% |
d15(1.064 μm) = 0.04 | d15 = 0.05 | 25.00% | |||
d33(1.064 μm) = 0.04 | d33 = 0.14 | 250.00% | |||
LiB3O5 | mp-3660 | mm2 | d31(1.0642 μm) = 0.67 | d31 = 0.88 | 31.34% |
d32(1.0642 μm) = 0.85 | d32 = 1.10 | 29.41% | |||
d33(1.0642 μm) = 0.04 | d33 = 0.12 | 200.00% | |||
LiNbO3 | mp-3731 | 3m | d22(1.064 μm) = 2.10 | d22 = 1.72 | 18.10% |
d15(1.064 μm) = 4.35 | d15 = 8.66 | 99.08% | |||
d33(1.064 μm) = 27.20 | d33 = 28.19 | 3.64% | |||
KTiPO5 | mp-6268 | mm2 | d31(1.313 μm) = 1.40 | d31 = 1.72 | 22.86% |
d32(1.313 μm) = 2.60 | d32 = 3.68 | 41.54% | |||
d33(1.313 μm) = 11.1 | d33 = 11.87 | 6.94% | |||
GaAgS2 | mp-5342 | \(\bar{4}2m\) | d36(10.6 μm) = 12.50 | d36 = 20.16 | 61.28% |
GaAgSe2 | mp-5518 | \(\bar{4}2m\) | d36(10.591 μm) = 39.50 | d36 = 63.86 | 61.67% |
ZnGeP2 | mp-4524 | \(\bar{4}2m\) | d36(10.591 μm) = 68.90 | d36 = 105.90 | 53.70% |
