Theoretical studies on nonlinear optical properties of BaGa<sub>4</sub>Q<sub>7</sub> (Q = S, Se) crystals

Rukang Li; Rukang Li

doi:10.1364/OL.457565

Optics Letters
Vol. 47,
Issue 8,
pp. 2069-2072
(2022)
•https://doi.org/10.1364/OL.457565

Theoretical studies on nonlinear optical properties of BaGa₄Q₇ (Q = S, Se) crystals

Rukang Li

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Rukang Li, "Theoretical studies on nonlinear optical properties of BaGa₄Q₇ (Q = S, Se) crystals," Opt. Lett. 47, 2069-2072 (2022)

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Abstract

The ever-growing power of theoretical calculations has made it possible to accurately predict physical properties of condensed matter systems. In this Letter, using a linear combination of atomic orbitals (LCAO)-type quantum chemistry calculation package and the coupled perturbed Kohn–Sham (CPKS) method, it is shown that the bandgaps, static refractive indices, and full matrix elements of the nonlinear optical coefficients of recently found chalcogenides, which are potential mid-IR nonlinear optical crystals, can be obtained simultaneously with unprecedented accuracy. The results can serve as the foundation for future applications of those materials with optimum conditions.

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Data availability

Data underlying the results presented in this paper are not publicly available at this time but may be obtained from the author upon reasonable request.

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	BGS [1]	BGSe [2]	BGSe
Space group	Pmn2₁	Pc	Pn
a (Å)	14.755	7.6252	7.6252
b (Å)	6.228	6.5114	6.5114
c (Å)	5.929	14.702	12.5702
Β (°)	90	121.24	89.998
$E_{g}^{c a l}$ (eV)	4.0115 (3.59)	2.9978 (2.91)	2.9978
n_x	2.1416^c (2.1946)*	2.3477^b (2.4044)^#	2.3477^b
n_y	2.1569^b (2.2064)	2.3678^c′ (2.4184)	2.3678^c
n_z	2.1889^a (2.2270)	2.4201^a (2.4679)	2.4201^a

d_il^a	This Work	[11]	[6]	[3,28]	[29]
d₂₁	10.83		≈d₂₃	+5.3^c	27.6
d₂₂	−20.50			±6.2	−11.8
d₂₃	12.27	9.5		−14.2	19.3
d₃₁	−1.12	1.3		1.5	0.26
d₃₂	−6.01	3.3		−5.0	0.6
d₃₃	9.61			≈0	0^d
d_il^b	This Work	[10]
d₁₁	13.0	+15.7
d₁₂	4.7	+
d₁₃	−14.1	13.3
d₃₁	−10.0
d₃₂	9.8
d₃₃	1.1

Pump (µm)	Idler (µm)	Type Ι			Type ΙΙ
Pump (µm)	Idler (µm)	θ	ϕ	$d_{e f f}^{I}$	θ	ϕ	$d_{e f f}^{I I}$
1.06	4.11	54.0	5	12.13	121.5	28	12.87
1.06	4.11	54.0	0	11.77^a	42.5	90	8.74
1.06	5.3	49.8	4	12.00	129.3	25	14.25
1.06	5.3	49.9	0	11.67	33.1	90	9.68^a
1.06	7	46.0	3	11.86	134.8	22	15.04
1.06	8	44.4	3	11.81	136.9	21	15.26
1.06	9	43.2	3	11.77	138.7	21	15.41
1.06	10	42.3	3	11.74	139.8	20	15.51
1.06	11	41.6	3	11.71	140.5	19	15.57
1.06	12	41.1	3	11.69	141.3	19	15.62
2.09	4.5	152.8	30	−14.2	130.5	24	14.46
2.09	4.5	40.8	0	11.44^a	29.4	90	9.99
2.09	8.93	154.6	29	−14.24	140.7	19	15.59
2.09	8.93	40.0	0	11.42	5.2	90	10.89^a
2.091	4.5	152.9	30	−14.1	133.8	23	14.90
2.091	4.5	40.7	0	11.44	24.2	90	10.34^a

	BGS [1]	BGSe [2]	BGSe
Space group	Pmn2₁	Pc	Pn
a (Å)	14.755	7.6252	7.6252
b (Å)	6.228	6.5114	6.5114
c (Å)	5.929	14.702	12.5702
Β (°)	90	121.24	89.998
$E_{g}^{c a l}$ (eV)	4.0115 (3.59)	2.9978 (2.91)	2.9978
n_x	2.1416^c (2.1946)*	2.3477^b (2.4044)^#	2.3477^b
n_y	2.1569^b (2.2064)	2.3678^c′ (2.4184)	2.3678^c
n_z	2.1889^a (2.2270)	2.4201^a (2.4679)	2.4201^a

d_il^a	This Work	[11]	[6]	[3,28]	[29]
d₂₁	10.83		≈d₂₃	+5.3^c	27.6
d₂₂	−20.50			±6.2	−11.8
d₂₃	12.27	9.5		−14.2	19.3
d₃₁	−1.12	1.3		1.5	0.26
d₃₂	−6.01	3.3		−5.0	0.6
d₃₃	9.61			≈0	0^d
d_il^b	This Work	[10]
d₁₁	13.0	+15.7
d₁₂	4.7	+
d₁₃	−14.1	13.3
d₃₁	−10.0
d₃₂	9.8
d₃₃	1.1

Abstract

Data availability

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Equations (4)

Optics Letters