First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF3

doi:10.1088/1674-1056/23/3/037104

Abstract The structural, electronic, and optical properties of cubic perovskite NaMgF₃ are calculated by plane-wave pseudopotential density functional theory. The calculated lattice constant a₀, bulk modulus B₀, and the derivative of bulk modulus B₀’ are 3.872 Å, 78.2 GPa, and 3.97, respectively. The results are in good agreement with the available experimental and theoretical values. The electronic structure shows that cubic NaMgF₃ is an indirect insulator with a wide forbidden band gap of E_g=5.90 eV. The contribution of the different bands is analyzed by total and partial density of states curves. Population analysis of NaMgF₃ indicates that there is strong ionic bonding in the MgF₂ unit, and a mixture of ionic and weak covalent bonding in the NaF unit. Calculations of dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, optical reflectivity, and conductivity are also performed in the energy range 0 to 70 eV.

Keywords: density functional theory cubic perovskite NaMgF₃ electronic properties optical properties

Received: 31 July 2013
Revised: 17 September 2013
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11176020).

Corresponding Authors: Peng Li-Ping
E-mail: pengliping2005@126.com

Cite this article:

Li Zhen-Li (李贞丽), An Xin-You (安辛友), Cheng Xin-Lu (程新路), Wang Xue-Min (王雪敏), Zhang Hong (张红), Peng Li-Ping (彭丽萍), Wu Wei-Dong (吴卫东) First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF₃ 2014 Chin. Phys. B 23 037104

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First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF3

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First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF₃