Ab-initio calculations of structural, electronic, and optical properties of Zn3(VO4)2

doi:10.1088/1674-1056/27/3/033101

Abstract The structural, electronic, and optical properties of Zn₃(VO₄)₂ are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Various approaches are adopted to treat the exchange and correlation potential energy such as generalized gradient approximation (GGA), GGA+U, and the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The calculated band gap of 3.424 eV by TB-mBJ is found to be close to the experimental result (3.3 eV). The optical anisotropy is analyzed through optical constants, such as dielectric function and absorption coefficient along parallel and perpendicular crystal orientations. The absorption coefficient reveals high absorption (1.5×10⁶ cm^-1) of photons in the ultraviolet region.

Keywords: density functional theory Zn₃(VO₄)₂ electronic structure optical properties

Received: 14 October 2017
Revised: 26 December 2017
Accepted manuscript online:

PACS:	31.15.ej	(Spin-density functionals)
	31.15.ae	(Electronic structure and bonding characteristics)
	61.50.-f	(Structure of bulk crystals)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Corresponding Authors: S Mukhtar
E-mail: surayya.mukhtar@aiou.edu.pk

Cite this article:

Nisar Ahmed, S Mukhtar, Wei Gao, Syed Zafar Ilyas Ab-initio calculations of structural, electronic, and optical properties of Zn₃(VO₄)₂ 2018 Chin. Phys. B 27 033101

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Ab-initio calculations of structural, electronic, and optical properties of Zn₃(VO₄)₂

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