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dc.contributor.author
Jiménez, María Julia
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dc.contributor.author
Komlev, Aleksei S.
dc.contributor.author
Gimaev, Radel R.
dc.contributor.author
Zverev, Vladimir I.
dc.contributor.author
Cabeza, Gabriela Fernanda
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dc.date.available
2022-10-11T11:52:20Z
dc.date.issued
2021-11-15
dc.identifier.citation
Jiménez, María Julia; Komlev, Aleksei S.; Gimaev, Radel R.; Zverev, Vladimir I.; Cabeza, Gabriela Fernanda; Electronic and thermoelectric properties of FeRh Pd-doped alloys: Ab initio study; Elsevier Science; Journal of Magnetism and Magnetic Materials; 538; 15-11-2021; 1-10
dc.identifier.issn
0304-8853
dc.identifier.uri
http://hdl.handle.net/11336/172405
dc.description.abstract
In this work, spin polarized total energy calculations were carried out to investigate the structural, energetic, magnetic and thermoelectric properties of Fe50Rh50-xPdx (x = 1.9, 3.7, 5.6, 6.3, 7.4, 9.3, 12.5, 18.8 and 25.0) and to compare with previous results of two-component undoped alloy. Some electronic characteristics were evaluated computing the local density of orbital states (LDOS). The corresponding magnetic moments per atom as well as thermal and electrical conductivity were obtained to complete the analysis. We have found that in the range of Pd concentrations studied, the cell parameter for the FM phase increases slightly as × increases with increasing cell volume (0.2–1.9%). The structures are B2 type. As × increases the AFM phase is more stable than the FM. Concerning the AFM phase, the tetragonal distortion along the z-axis is accompanied by a slight stabilization of the total energy with respect to the cubic phase. The cell volume of the AFM phase is less than that corresponding to the FM phase (varying ~ 0.4 considering the cubic and ~ 0.9 considering the tetragonal). The transition temperature was estimated and the trend agrees with the experimental evidence that the increase of Pd content shifts the transition temperature at lower temperatures. From the DOS (EF) we have also estimated the entropy change (ΔSe) obtaining values ranging from 1 to 9 J/molK depending on the Pd content. Another consequence of the magnetic transition is the drop of the resistivity (ρ) in the FM phase compared to the AFM state in the studied range from 100 K to 300 K. These results agree with literature experimental data.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
DFT
dc.subject
FERH PD-DOPED
dc.subject
THERMOELECTRIC PROPERTIES
dc.subject.classification
Física de los Materiales Condensados
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Electronic and thermoelectric properties of FeRh Pd-doped alloys: Ab initio study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-12-03T19:27:41Z
dc.journal.volume
538
dc.journal.pagination
1-10
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Jiménez, María Julia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.description.fil
Fil: Komlev, Aleksei S.. Moscow State University; Rusia
dc.description.fil
Fil: Gimaev, Radel R.. Moscow State University; Rusia
dc.description.fil
Fil: Zverev, Vladimir I.. Moscow State University; Rusia
dc.description.fil
Fil: Cabeza, Gabriela Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.journal.title
Journal of Magnetism and Magnetic Materials
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0304885321005345
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.jmmm.2021.168258
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