First-Principles Study of the Structural, Electronic and Optical Properties of Hexagonal LiIO<sub>3</sub>

doi:10.1088/0256-307X/30/6/067101

Chin. Phys. Lett.

2013, Vol. 30

Issue (6): 067101 DOI: 10.1088/0256-307X/30/6/067101

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

First-Principles Study of the Structural, Electronic and Optical Properties of Hexagonal LiIO₃

YAO Gang^1,2, CHEN Yu³, AN Xin-You², JIANG Zhong-Qian², CAO Lin-Hong¹, WU Wei-Dong^1,2, ZHAO Yan^2**

¹State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010
²Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, CAEP, Mianyang 621900
³College of Science, Inner Mongolia University of Technology, Hohhot 010051

Cite this article:

YAO Gang, CHEN Yu, AN Xin-You et al 2013 Chin. Phys. Lett. 30 067101

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Abstract The structural parameters, electronic structure, chemical bonding and optical properties of hexagonal LiIO₃ are investigated in the framework of density functional theory. The calculated lattice parameters are in agreement with the previous experimental work. The band structure, density of states, and Mulliken charge population are obtained, and indicate that hexagonal LiIO₃ has an indirect band gap of 2.81 eV. Furthermore, the optical properties are also calculated and analyzed in detail. It is shown that hexagonal LiIO₃ is a promising dielectric material.

Received: 29 December 2012 Published: 31 May 2013

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	61.50.Ah	(Theory of crystal structure, crystal symmetry; calculations and modeling)
	71.20.Nr	(Semiconductor compounds)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

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https://cpl.iphy.ac.cn/10.1088/0256-307X/30/6/067101 OR https://cpl.iphy.ac.cn/Y2013/V30/I6/067101

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	YAO Gang
	CHEN Yu
	AN Xin-You
	JIANG Zhong-Qian
	CAO Lin-Hong
	WU Wei-Dong
	ZHAO Yan

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