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First-Principles Assisted Prediction of the Nonlinear Optical Behavior of Mg3B7O13Cl Crystal
- Source :
- Journal of the Physical Society of Japan. 86:044401
- Publication Year :
- 2017
- Publisher :
- Physical Society of Japan, 2017.
-
Abstract
- In order to explore new nonlinear optical (NLO) crystals with superior performance, it is greatly desirable to understand the intrinsic relationship between the microscopic structural features and macroscopic optical properties of crystals. In this paper, the electronic structures and optical properties of Mg3B7O13Cl (MBOC), which contains B7O13 functional building blocks, were investigated to understand the structure — optical property relationship by first-principles calculation. Our calculated results show that the large band gap and the moderate second-harmonic generation (SHG) coefficient of MBOC (8.43 eV and d32 = 0.41 pm/V) are comparable to those of KBe2BO3F2 (8.64 eV and d11 = 0.46 pm/V). The origin of the large band gap and the moderate SHG response of MBOC were explained by combining electronic structure analysis and the SHG density method.
- Subjects :
- Materials science
business.industry
Band gap
Optical property
General Physics and Astronomy
Density method
02 engineering and technology
Electronic structure
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
Crystal
Nonlinear optical
Optics
Optoelectronics
0210 nano-technology
business
Subjects
Details
- ISSN :
- 13474073 and 00319015
- Volume :
- 86
- Database :
- OpenAIRE
- Journal :
- Journal of the Physical Society of Japan
- Accession number :
- edsair.doi...........7ecfaf566e515a4524b2cfd512f7b18b