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dc.contributor.author
Gil Rebaza, Arles Víctor
dc.contributor.author
Fernandez, Victoria Ines
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Eleno, Luiz T. F.
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Errico, Leonardo Antonio
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Schön, Cláudio G.
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Petrilli, Helena M.
dc.date.available
2018-07-05T16:49:12Z
dc.date.issued
2017-03
dc.identifier.citation
Gil Rebaza, Arles Víctor; Fernandez, Victoria Ines; Eleno, Luiz T. F.; Errico, Leonardo Antonio; Schön, Cláudio G.; et al.; Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D03 Intermetallic Compounds FeM3 (M = Ti, Zr, Hf); Springer; Journal Of Phase Equilibria And Diffusion; 38; 3; 3-2017; 1-7
dc.identifier.issn
1547-7037
dc.identifier.uri
http://hdl.handle.net/11336/51359
dc.description.abstract
In recent years, ab-initio calculations based on the density functional theory became a commonly used tool in supporting, improving or even refuting experimental results in different research fields. In this work we discuss some accuracy aspects inherent to ab-initio electronic structure calculations regarding the understanding of different structural, electronic and magnetic physical properties. In particular, we discuss the dependence of the magnetic ground-state and the formation energy with the exchange-correlation functional for the binary intermetallic compounds FeTi3, FeZr3 and FeHf3 with D03 crystal structure. All exchange-correlation schemes used were based on the generalized gradient approximation. It is the aim of the present paper to call the attention of the community to some fundamental aspects of the calculations that can influence the final results and the conclusions derives from it.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Ab-Initio Calculations
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Formation Energy
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Magnetism
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Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D03 Intermetallic Compounds FeM3 (M = Ti, Zr, Hf)
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-06-25T16:13:29Z
dc.journal.volume
38
dc.journal.number
3
dc.journal.pagination
1-7
dc.journal.pais
Alemania
dc.journal.ciudad
Berlin
dc.description.fil
Fil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ingeniería; Argentina
dc.description.fil
Fil: Fernandez, Victoria Ines. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
dc.description.fil
Fil: Eleno, Luiz T. F.. Universidade de Sao Paulo; Brasil
dc.description.fil
Fil: Errico, Leonardo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional del Noroeste de la Provincia de Buenos Aires; Argentina
dc.description.fil
Fil: Schön, Cláudio G.. Universidade de Sao Paulo; Brasil
dc.description.fil
Fil: Petrilli, Helena M.. Universidade de Sao Paulo; Brasil
dc.journal.title
Journal Of Phase Equilibria And Diffusion
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/ 10.1007/s11669-017-0533-z
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs11669-017-0533-z


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