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

IF 3 3区 化学 Q3 CHEMISTRY, PHYSICAL
M. Jerrari, R. Masrour, T. Sahdane
{"title":"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","authors":"M. Jerrari,&nbsp;R. Masrour,&nbsp;T. Sahdane","doi":"10.1016/j.comptc.2024.114912","DOIUrl":null,"url":null,"abstract":"<div><div>In this paper, we examined the La<sub>2</sub>NiMnO<sub>6</sub> 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 La<sub>2</sub>NiMnO<sub>6</sub> exhibits in a ferrimagnetic state. It was also found that the stable ground state of the compound is ferrimagnetic. The results demonstrate that La<sub>2</sub>NiMnO<sub>6</sub> has a band gap whose spin-up value is 0 eV and spin-down (<em>dn</em>) 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.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1241 ","pages":"Article 114912"},"PeriodicalIF":3.0000,"publicationDate":"2024-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"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\",\"authors\":\"M. Jerrari,&nbsp;R. Masrour,&nbsp;T. Sahdane\",\"doi\":\"10.1016/j.comptc.2024.114912\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>In this paper, we examined the La<sub>2</sub>NiMnO<sub>6</sub> 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 La<sub>2</sub>NiMnO<sub>6</sub> exhibits in a ferrimagnetic state. It was also found that the stable ground state of the compound is ferrimagnetic. The results demonstrate that La<sub>2</sub>NiMnO<sub>6</sub> has a band gap whose spin-up value is 0 eV and spin-down (<em>dn</em>) 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.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1241 \",\"pages\":\"Article 114912\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-10-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X24004511\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24004511","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

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

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
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.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信