A. Chefa, M. Berrahal, A. Mir, F. Keramsi, Y. Azzaz, A. Bentouaf
{"title":"Investigation of the magneto-electronic, mechanical and transport proprieties of DyFe3N12: DFT computation","authors":"A. Chefa, M. Berrahal, A. Mir, F. Keramsi, Y. Azzaz, A. Bentouaf","doi":"10.1140/epjb/s10051-025-00953-y","DOIUrl":null,"url":null,"abstract":"<div><p>In this work, we performed a theoretical investigation of the DyFe₃Ni₁₂ alloy using the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method, within the framework of Density Functional Theory (DFT) and the Local Spin Density Approximation (LSDA). The results confirm that DyFe₃Ni₁₂ stabilizes in a cubic crystal structure, and the magnetic stability analysis reveals a ferromagnetic ordering. Furthermore, the calculations of the density of states (DOS) and band structure indicate the metallic nature of the compound. Mechanical stability was also assessed, with calculations of key mechanical parameters supporting its robustness. Thermoelectric estimations suggest that DyFe₃Ni₁₂ holds great promise for applications in spintronics and phonon scattering devices.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 6","pages":""},"PeriodicalIF":1.7000,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The European Physical Journal B","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1140/epjb/s10051-025-00953-y","RegionNum":4,"RegionCategory":"物理与天体物理","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
In this work, we performed a theoretical investigation of the DyFe₃Ni₁₂ alloy using the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method, within the framework of Density Functional Theory (DFT) and the Local Spin Density Approximation (LSDA). The results confirm that DyFe₃Ni₁₂ stabilizes in a cubic crystal structure, and the magnetic stability analysis reveals a ferromagnetic ordering. Furthermore, the calculations of the density of states (DOS) and band structure indicate the metallic nature of the compound. Mechanical stability was also assessed, with calculations of key mechanical parameters supporting its robustness. Thermoelectric estimations suggest that DyFe₃Ni₁₂ holds great promise for applications in spintronics and phonon scattering devices.
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