{"title":"Theoretical Calculation of the Structural, Electronic, and Magnetic Properties of a New Rare-Earth Based Full Heusler Alloys Pr2CoZ (Z = Al, Ga, In)","authors":"S. Rouag, D. Amari","doi":"10.1134/s1063783424600699","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The full potential linearized augmented plane wave (FP-LAPW) method, employing density functional theory (DFT) within the generalized gradient approximation (GGA), is utilized to investigate the structural, electronic and magnetic characteristics of the rare earth element based Pr<sub>2</sub>CoX (X = Al, Ga, In) full Heusler compounds. The results indicate that, at the equilibrium volume, the Hg<sub>2</sub>CuTi-type structure is energetically more stable than the Cu<sub>2</sub>MnAl-type structure for Pr<sub>2</sub>CoX (X = Al, Ga, In). The electronic band structure of Pr<sub>2</sub>CoX (X = Al, Ga, In) reveals an indirect band gap with the minority spin, suggesting half-metallic behavior. The calculations of magnetic properties affirm the half-metallic nature of these compounds, with total magnetic moment of 3.99 μB.</p>","PeriodicalId":731,"journal":{"name":"Physics of the Solid State","volume":null,"pages":null},"PeriodicalIF":0.9000,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physics of the Solid State","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1134/s1063783424600699","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
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Abstract
The full potential linearized augmented plane wave (FP-LAPW) method, employing density functional theory (DFT) within the generalized gradient approximation (GGA), is utilized to investigate the structural, electronic and magnetic characteristics of the rare earth element based Pr2CoX (X = Al, Ga, In) full Heusler compounds. The results indicate that, at the equilibrium volume, the Hg2CuTi-type structure is energetically more stable than the Cu2MnAl-type structure for Pr2CoX (X = Al, Ga, In). The electronic band structure of Pr2CoX (X = Al, Ga, In) reveals an indirect band gap with the minority spin, suggesting half-metallic behavior. The calculations of magnetic properties affirm the half-metallic nature of these compounds, with total magnetic moment of 3.99 μB.
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Presents the latest results from Russia’s leading researchers in condensed matter physics at the Russian Academy of Sciences and other prestigious institutions. Covers all areas of solid state physics including solid state optics, solid state acoustics, electronic and vibrational spectra, phase transitions, ferroelectricity, magnetism, and superconductivity. Also presents review papers on the most important problems in solid state physics.
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