This shows that the calculated average NLO coefficients d ij display an increasing trend with the following order: 1 (22.5 pm V –1 ) < 2 (25.6 pm V –1 ) < 3 (44.6 pm V –1 ) < 4 (49.7 pm V –1 ), which is in accordance with the experimental observations.
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[A<sub>3</sub>X][Ga<sub>3</sub>PS<sub>8</sub>] (A = K, Rb; X = Cl, Br): promising IR non-linear optical materials exhibiting concurrently strong second-harmonic generation and high laser induced damage thresholds.
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