Electronic and optical properties of lithium niobate under high pressure: A first-principles study

doi:10.1088/1674-1056/24/7/077104

Abstract We theoretically study the structural, electronic, and optical properties of lithium niobate under pressure using the plane-wave pseudopotential density functional theory by CASTEP code. It was found that there is a phase transition from the R3c structure to the Pnma structure at a pressure of 18.7 GPa. The Pnma structure was dynamically stable according to the calculation of phonon dispersion. From the charge density distributions, there exist covalent interactions along the Nb–O bond. The hybridization between O 2p and Nb 4d orbital in the Pnma phase increases with increasing pressure, while it is not changed in the R3c phase. With increasing pressure, the average Nb–O bond length decreases and the Nb–O bond population increases, indicating the increased covalent character between Nb and O atoms under high pressure at Pnma phase, which leads to the increased hybridization between O 2p and Nb 4d orbitals. Furthermore, the optical dielectric function, refractive index, extinction coefficient, electron energy, loss and reflectivity are calculated.

Keywords: pressure electronic structure optical properties hybridization

Received: 11 November 2014
Revised: 06 February 2015
Accepted manuscript online:

PACS:	71.20.Ps	(Other inorganic compounds)
	74.25.Gz	(Optical properties)

Fund: Projects supported by the National Natural Science Foundation of China (Grant Nos. 11347154 and 51172194) and the Foundation of Xuzhou Institute of Technology, China (Grant No. XKY2013203).

Corresponding Authors: Wang Qing-Lin, Han Chong
E-mail: wangql@hpstar.ac.cn;hanchongxz@163.com

Cite this article:

Sang Dan-Dan (桑丹丹), Wang Qing-Lin (王庆林), Han Chong (韩崇), Chen Kai (陈凯), Pan Yue-Wu (潘跃武) Electronic and optical properties of lithium niobate under high pressure: A first-principles study 2015 Chin. Phys. B 24 077104

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Electronic and optical properties of lithium niobate under high pressure: A first-principles study

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