Band Structures and Optical Properties of CBOB Crystal Material Based on First-Principles Study

Chen Sheng Lin; Wen Dan Cheng; Wei Long Zhang

doi:10.4028/www.scientific.net/AMR.216.1

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Band Structures and Optical Properties of CBOB Crystal Material Based on First-Principles Study
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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 216Band Structures and Optical Properties of CBOB...

Band Structures and Optical Properties of CBOB Crystal Material Based on First-Principles Study

Abstract:

Using the first-principle DFT method, the band structure and density of state are investigated. Then using the anharmonic oscillator model, the linear and nonlinear optical properties of frequency dependence are calculated for CBOB (Cd₄BiO(BO₃)₃) crystal material. It is shown that the calculated SHG coefficient is well matched with our experimental value at a wavelength of 1064 nm, and a large nonlinear optical response originates from the charge transfers within the irregular BiO₆, CdO_n groups and BO₃ group for Cd₄BiO(BO₃)₃.

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Advanced Materials Research (Volume 216)

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1-5

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.216.1

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Online since:

March 2011

Authors:

Chen Sheng Lin, Wen Dan Cheng, Wei Long Zhang

Keywords:

Energy Band Structure, First-Principle Calculations, Second-Harmonic Generation

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