TY - JOUR

T1 - Phase Transitions and Nonlinear Optical Property Modifications in BaGa4Se7

AU - Isaenko, Lyudmila

AU - Dong, Linfeng

AU - Melnikova, Svetlana V.

AU - Molokeev, Maxim S.

AU - Korzhneva, Ksenia E.

AU - Krinitsin, Pavel G.

AU - Kurus, Alexey F.

AU - Samoshkin, Dmitry A.

AU - Belousov, Roman A.

AU - Lin, Zheshuai

N1 - This work was supported by the National Natural Science Foundation of China, grant no. 22133004 (first-principles studies), the Ministry of Education and Science of the Russian Federation, grant FSUS-2020-0036 (crystal growth, crystal structure analysis, and band gap measurement), and partly done on the state assignment of IGM SB RAS no. 122041400031-2 (composition chemical analysis and SHG coefficient measurements).

PY - 2024/5

Y1 - 2024/5

N2 - Phase transitions can change the crystal structure and modify the physical properties of crystals. In this work, we investigate the phase transition behavior in BaGa4Se7, an important middle infrared (mid-IR) nonlinear optical (NLO) crystal, in the temperature range from room temperature to 1173 K. Interestingly, the BaGa4Se7 crystal undergoes a reversible ferroelastic phase transition at T = 528 K, resulting in the presence of a newly discovered phase (γ-phase) at the higher temperature. The experimental temperature dependence of optical birefringence, as well as the first-principles birefringence and NLO coefficients, reveals that the γ-phase exhibits larger birefringence and better NLO properties compared with those of the low-temperature phase (α-phase). This work demonstrates that phase-transition-induced structural modification can improve the mid-IR NLO properties, which would provide an effective avenue to obtain materials with good optoelectronic performance.

AB - Phase transitions can change the crystal structure and modify the physical properties of crystals. In this work, we investigate the phase transition behavior in BaGa4Se7, an important middle infrared (mid-IR) nonlinear optical (NLO) crystal, in the temperature range from room temperature to 1173 K. Interestingly, the BaGa4Se7 crystal undergoes a reversible ferroelastic phase transition at T = 528 K, resulting in the presence of a newly discovered phase (γ-phase) at the higher temperature. The experimental temperature dependence of optical birefringence, as well as the first-principles birefringence and NLO coefficients, reveals that the γ-phase exhibits larger birefringence and better NLO properties compared with those of the low-temperature phase (α-phase). This work demonstrates that phase-transition-induced structural modification can improve the mid-IR NLO properties, which would provide an effective avenue to obtain materials with good optoelectronic performance.

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85193759384&origin=inward&txGid=d9bb98503fc2b98ceaf426faac947b0a

UR - https://www.mendeley.com/catalogue/957ffdd7-f92b-379c-8c26-b78e544af037/

U2 - 10.1021/acs.inorgchem.4c01341

DO - 10.1021/acs.inorgchem.4c01341

M3 - Article

C2 - 38747508

VL - 63

SP - 10042

EP - 10049

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 21

ER -