Investigating the multifaceted characteristics of Ba2FeWO6 double perovskite: Insights from density functional theory

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2024-07-26 DOI:10.1016/j.jmgm.2024.108834

{"title":"Investigating the multifaceted characteristics of Ba2FeWO6 double perovskite: Insights from density functional theory","authors":"","doi":"10.1016/j.jmgm.2024.108834","DOIUrl":null,"url":null,"abstract":"<div>This study undertook a comprehensive examination of the double perovskite complex Ba2FeWO6, investigating its structural, electrical, magnetic, thermal and elastic characteristics. The study used density functional theory (DFT), specifically the full potential linearized augmented plane wave (FP-LAPW) method. It also used different approximations, including the generalized gradient approximation (GGA) and the modified Trans-Blaha (TB-mBJ) approach, to improve the accuracy of the band gap estimation more accurate. Additionlly, the GGA + U approach, incorporating the Hubbard correction term (U), was utilized. Our findings indicate that Ba2FeWO6 exhibits indirect half-metallic band gaps in the (L-X) direction, with value of 0.91 eV and a net magnetic moment of 4 μB, predominatly influenced by the iron atom. The compound demonstrated exceptional characteristics suitable for thermoelectric applications, particularly at lower temperatures. Furthermore, the elasticity analysis revealed low brittleness, facilitates its manipulation in manufacturing procedures.</div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics & modelling","FirstCategoryId":"99","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1093326324001347","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}

引用次数: 0

Abstract

This study undertook a comprehensive examination of the double perovskite complex Ba₂FeWO₆, investigating its structural, electrical, magnetic, thermal and elastic characteristics. The study used density functional theory (DFT), specifically the full potential linearized augmented plane wave (FP-LAPW) method. It also used different approximations, including the generalized gradient approximation (GGA) and the modified Trans-Blaha (TB-mBJ) approach, to improve the accuracy of the band gap estimation more accurate. Additionlly, the GGA + U approach, incorporating the Hubbard correction term (U), was utilized. Our findings indicate that Ba₂FeWO₆ exhibits indirect half-metallic band gaps in the (L-X) direction, with value of 0.91 eV and a net magnetic moment of 4 μ_B, predominatly influenced by the iron atom. The compound demonstrated exceptional characteristics suitable for thermoelectric applications, particularly at lower temperatures. Furthermore, the elasticity analysis revealed low brittleness, facilitates its manipulation in manufacturing procedures.

Abstract Image

查看原文本刊更多论文

研究 Ba2FeWO6 双包晶石的多方面特性：密度泛函理论的启示

本研究对双包晶复合物 Ba2FeWO6 进行了全面研究，调查了其结构、电学、磁学、热学和弹性特性。研究采用了密度泛函理论（DFT），特别是全势线性化增强平面波（FP-LAPW）方法。它还使用了不同的近似方法，包括广义梯度近似（GGA）和改进的跨布拉哈（TB-mBJ）方法，以提高带隙估计的准确性。此外，我们还采用了包含哈伯德修正项（U）的 GGA + U 方法。我们的研究结果表明，Ba2FeWO6 在（L-X）方向表现出间接半金属带隙，带隙值为 0.91 eV，净磁矩为 4 μB，主要受铁原子的影响。该化合物具有适合热电应用的优异特性，尤其是在较低温度下。此外，弹性分析表明该化合物的脆性很低，有利于在制造过程中对其进行操作。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.