Electronic structure and optical properties of the nonlinear optical crystal Pb4O(BO3)2 by first-principles calculations

2013 ◽  
Vol 198 ◽  
pp. 77-80 ◽  
Author(s):  
Zhihua Yang ◽  
Shilie Pan ◽  
Hongwei Yu ◽  
Ming-Hsien Lee
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Nonlinear Optical ◽  
First Principles Calculations ◽  
Nonlinear Optical Crystal ◽  
Optical Crystal

Intrinsic defects and their effects on the optical properties in the nonlinear optical crystal CdSiP2: a first-principles study

2017 ◽  
Vol 19 (14) ◽  
pp. 9558-9565 ◽  
Author(s):  
Ci Wang ◽  
Jie Sun ◽  
Huiyang Gou ◽  
Shanpeng Wang ◽  
Jian Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Nonlinear Optical ◽  
Phase Matching ◽  
Nonlinear Optical Crystal ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
Optical Crystal ◽  
Optical Applications ◽  
Nonlinear Optical Applications

In view of their high nonlinear optical coefficients and good phase-matching properties, CdSiP2 (CSP) crystals are considered as one of the most promising materials in the field of nonlinear optical applications.

Theoretical Study of a Novel Infrared Nonlinear Optical Crystal of BaGa4S7

2020 ◽  
Vol 15 (11) ◽  
pp. 1395-1405
Author(s):  
Qiao Wu ◽  
Rong Dai ◽  
Lei Zhang ◽  
Wei Wang ◽  
Fuchun Zhang ◽  
...  
Keyword(s):  
Refractive Index ◽  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Laser Damage Threshold ◽  
Nonlinear Optical Crystal ◽  
Electron Contribution ◽  
Orbital Electron ◽  
Optical Crystal ◽  
Experimental Values

The first-principles calculation based on density functional theory, the electronic structure and optical properties of BaGa4S7 (BGS) were systematically investigated by using generalized gradient approximation (GGAPBE) and hybrid functional method (HSE06). The results showed that the theoretical results from the HSE06 method coincided well with the experimental values. Geometry optimization showed that the theoretical lattice parameters of the BGS were also in agreement with the experimental values. Furthermore, the results of the electronic structure showed that the BGS is a nonlinear optical crystal with a wide direct bandgap energy value, as the bandgap width obtained by the HSE06 method was 3.54 eV, which was in accordance with the experimental values. The band structure and density values of state calculations showed that the top of the valence band was mainly composed of S-3p orbital and Ga-4s, 4p orbital electron contribution. On the other hand, the bottom of the conduction band was mainly composed of Ga-4s, 4p, S-3p, and Ba-5d orbital electron contribution, showing that the orbital coupling between Ga and S atoms determined the optical properties of the BGS, while the contribution of Ba atoms to the optical properties was small. The optical properties obtained from the calculation results showed that the crystal material had strong absorption and reflection characteristics in the ultraviolet band, good transmittance in the infrared area, average static dielectric constant, and an average refractive index of 2.873, 1.69, respectively. Moreover, the static double refractive index was 0.07, showing that BGS crystal materials had excellent phase matching performance in a wider range of wavelengths, with a high laser damage threshold. These results proved that the BGS could be a promising material for IR nonlinear optical crystals.

Co-crystal LiCl·(H3C3N3O3): a promising solar-blind nonlinear optical crystal with giant nonlinearity from coplanar π-conjugated groups

2019 ◽  
Vol 55 (44) ◽  
pp. 6257-6260 ◽  
Author(s):  
Fei Liang ◽  
Naizheng Wang ◽  
Xiaomeng Liu ◽  
Zheshuai Lin ◽  
Yicheng Wu
Keyword(s):  
First Principles ◽  
Nonlinear Optical ◽  
First Principles Calculations ◽  
Nonlinear Optical Crystal ◽  
Nonlinear Optical Crystals ◽  
Solar Blind ◽  
Optical Crystals ◽  
Optical Crystal

Co-crystal LiCl·(H3C3N3O3) with the largest SHG coefficient among all solar-blind nonlinear optical crystals was studied by first principles calculations.

Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

2020 ◽  
Vol 77 (7) ◽  
pp. 587-591
Author(s):  
Rundong Liang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Xiaobo Yuan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Mn Doped

First-Principles Calculations of Electronic Structure and Optical Properties of c-HfO2

2008 ◽  
Vol 28 (11) ◽  
pp. 2191-2194
Author(s):  
冯丽萍 Feng Liping ◽  
刘正堂 Liu Zhengtang ◽  
许冰 Xu Bing
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations
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