Effect of Mg and Fe Doping on Optical Absorption of LiNbO<sub>3</sub> Crystal through First Principles Calculations

doi:10.1088/0256-307X/31/3/037103

Chin. Phys. Lett.

2014, Vol. 31

Issue (03): 037103 DOI: 10.1088/0256-307X/31/3/037103

CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES

Effect of Mg and Fe Doping on Optical Absorption of LiNbO₃ Crystal through First Principles Calculations

HUANG Duo-Hui, YANG Jun-Sheng, CAO Qi-Long, WAN Ming-Jie, LI Qiang, SUN Liang, WANG Fan-Hou^**

Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007

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HUANG Duo-Hui, YANG Jun-Sheng, CAO Qi-Long et al 2014 Chin. Phys. Lett. 31 037103

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Abstract Using first principles calculations, we investigate the structural, optical, and electronic properties of LiNbO₃ (LN) and M doped LN (M=Mg, Fe). The density of states are calculated to analyze the effect of doping Mg and Fe ions on the absorption spectra and electronic properties of LN. The results show an ultraviolet shift in the optical absorption edge of Mg-doped LN compared with that of intrinsic LN. On the contrary, the absorption edge of Fe-doped LN crystal reveals a red shift. The optical absorption spectra show an improved optical response in the visible range for Mg-doped LN, which significantly differs from that obtained for Fe-doped LN. The electronic excitations from the valence band to the conduction band of LN leads to an improved optical absorption response in the visible region as observed experimentally. The obvious changes of the doped LN crystal are found in some cases, which provide a helpful guide for preparing doped LN crystal.

Received: 12 November 2013 Published: 28 February 2014

PACS:	71.20.Nr	(Semiconductor compounds)
	71.15.Ap	(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
	71.55.Eq	(III-V semiconductors)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

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https://cpl.iphy.ac.cn/10.1088/0256-307X/31/3/037103 OR https://cpl.iphy.ac.cn/Y2014/V31/I03/037103

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	HUANG Duo-Hui
	YANG Jun-Sheng
	CAO Qi-Long
	WAN Ming-Jie
	LI Qiang
	SUN Liang
	WANG Fan-Hou

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