Investigation of the structural, electronic, magnetic, and optical properties of the double perovskite oxide semiconductor La2NiMnO6: Ab initio calculations by using GGA-PBE and GGA + mBJ approximations

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-10-06 DOI:10.1016/j.comptc.2024.114912

M. Jerrari, R. Masrour, T. Sahdane

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Abstract

In this paper, we examined the La₂NiMnO₆ double perovskite oxide semiconductor materials, our treatment included the structural, electronic, magnetic, and optical characteristics by utilizing the density functional theory, which was performed in the Wien2k software. The exchange–correlation potential was carried out in combination with the GGA-PBE (Perdew Burke Ernzerhof Generalized Gradient Approximation), and GGA + mBJ (modified Becke and Johnson) was used for the exchange–correlation potentials. The results suggest that the compound La₂NiMnO₆ exhibits in a ferrimagnetic state. It was also found that the stable ground state of the compound is ferrimagnetic. The results demonstrate that La₂NiMnO₆ has a band gap whose spin-up value is 0 eV and spin-down (dn) value is 2.86 eV (GGA-PBE), with up values is 0 eV and dn value being of 3 eV (GGA + mBJ). We also explored different optical properties, among them electron energy loss, absorption coefficient, real and imaginary dielectric tensor, and real and imaginary optical conductivity.

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双包晶氧化物半导体 La2NiMnO6 的结构、电子、磁性和光学特性研究：利用 GGA-PBE 和 GGA + mBJ 近似方法进行 Ab initio 计算

本文研究了 La2NiMnO6 双包晶氧化物半导体材料，利用密度泛函理论，在 Wien2k 软件中对其结构、电子、磁性和光学特性进行了研究。交换相关势结合 GGA-PBE（Perdew Burke Ernzerhof 广义梯度逼近法）进行，交换相关势采用 GGA + mBJ（修正的贝克和约翰逊）。结果表明，化合物 La2NiMnO6 呈铁磁性状态。还发现该化合物的稳定基态是铁磁性的。结果表明，La2NiMnO6 的带隙自旋上升值为 0 eV，自旋下降（dn）值为 2.86 eV（GGA-PBE），自旋上升值为 0 eV，dn 值为 3 eV（GGA + mBJ）。我们还探索了不同的光学特性，其中包括电子能量损失、吸收系数、实虚介电张量以及实虚光导率。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.