氟钙钛矿LiBaF3的光学、弹性、电子和结构性质的研究:DFT研究。

IF 2.4 Q3 CHEMISTRY, MULTIDISCIPLINARY
E. Olawale
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引用次数: 0

摘要

在密度泛函理论(DFT)框架下,采用局部密度近似(LDA)和广义梯度近似(GGA),利用PWscf编码方法的平面波伪势实现了氟钙钛矿libaf3的结构、电子、弹性和光学性质。结果表明,采用PBE-GGA和PBEsol-GGA制备的LiBAF3化合物具有6.7eV和6.5ev的直接带隙。它满足玻恩的稳定性条件,因此表明该化合物是稳定的。计算了折射率、消光系数和介电函数。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Investigation of the Fluoroperovskite LiBaF3, Examining the Optical, Elastic, Electronic and Structural Properties: DFT Study.
The Structural, electronic, elastic and optical properties of the fluoroperovskite LiBAF 3  are obtained using the plane-wave pseudopotential implementation of the PWscf code method in the framework of density functional theory (DFT), with the local density approximation (LDA) and the generalized gradient approximation (GGA). The result shows LiBAF3 compound has a direct band gap with 6.7eV and 6.5ev using PBE-GGA and PBEsol-GGA respectively. It satisfies the Born’s stability condition and thus implies the compound is stable. Refractive index, coefficient of extinction and dielectric function have all been computed.
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来源期刊
Moroccan Journal of Chemistry
Moroccan Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
3.40
自引率
9.10%
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0
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