In-depth study of the structural, magnetic, electronic and optical properties according to the first principles of the Ag2NdIn

IF 3.9 Q3 PHYSICS, CONDENSED MATTER

Computational Condensed Matter Pub Date : 2025-08-30 DOI:10.1016/j.cocom.2025.e01129

A. El Galta, R. Masrour

{"title":"In-depth study of the structural, magnetic, electronic and optical properties according to the first principles of the Ag2NdIn","authors":"A. El Galta, R. Masrour","doi":"10.1016/j.cocom.2025.e01129","DOIUrl":null,"url":null,"abstract":"<div><div>A new rare-earth-based full-Heusler compound, Ag<sub>2</sub>NdIn, has been investigated employing the full-potential linearized augmented plane wave (FP-LAPW) approach. The structural properties were examined within the framework of the generalized gradient approximation (GGA), using the Perdew–Burke–Ernzerhof (PBE) parameterization for the exchange–correlation functional. The results show that the compound is structurally stable in the AlCu<sub>2</sub>Mn phase (ferromagnetic configuration), with an optimized lattice parameter of a = 7.187 Å. The electronic and magnetic properties were explored utilizing GGA, GGA + U and modified Becke–Johnson (mBJ) potentials, with explicit inclusion of spin–orbit coupling (SOC). The compound exhibits a total magnetic moment of 3.624 μ<sub>B</sub>, highlighting strong ferromagnetic behavior. Finally, the optical properties were analyzed, including several energy-dependent parameters such as the energy loss function, refractive index, and other related quantities.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01129"},"PeriodicalIF":3.9000,"publicationDate":"2025-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Condensed Matter","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2352214325001297","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}

引用次数: 0

Abstract

A new rare-earth-based full-Heusler compound, Ag₂NdIn, has been investigated employing the full-potential linearized augmented plane wave (FP-LAPW) approach. The structural properties were examined within the framework of the generalized gradient approximation (GGA), using the Perdew–Burke–Ernzerhof (PBE) parameterization for the exchange–correlation functional. The results show that the compound is structurally stable in the AlCu₂Mn phase (ferromagnetic configuration), with an optimized lattice parameter of a = 7.187 Å. The electronic and magnetic properties were explored utilizing GGA, GGA + U and modified Becke–Johnson (mBJ) potentials, with explicit inclusion of spin–orbit coupling (SOC). The compound exhibits a total magnetic moment of 3.624 μ_B, highlighting strong ferromagnetic behavior. Finally, the optical properties were analyzed, including several energy-dependent parameters such as the energy loss function, refractive index, and other related quantities.

查看原文本刊更多论文

根据第一性原理，深入研究了Ag2NdIn的结构、磁性、电子和光学性质

采用全电位线性化增广平面波（FP-LAPW）方法研究了一种新的稀土基全heusler化合物Ag2NdIn。在广义梯度近似（GGA）的框架内，使用交换相关泛函的Perdew-Burke-Ernzerhof （PBE）参数化来检验结构性质。结果表明，该化合物在AlCu2Mn相（铁磁构型）中结构稳定，优化后的晶格参数为a = 7.187 Å。利用GGA、GGA + U和修正的Becke-Johnson （mBJ）势研究了其电子和磁性能，并明确包含自旋轨道耦合（SOC）。该化合物的总磁矩为3.624 μB，具有较强的铁磁性。最后，分析了光学性质，包括几个能量相关参数，如能量损失函数、折射率和其他相关量。

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