Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D0<sub>3</sub> Intermetallic Compounds FeM<sub>3</sub> (M = Ti, Zr, Hf)

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 calculation...

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Autores principales:	Gil Rebaza, Arles Víctor, Fernández, Victoria Inés, Eleno, Luiz T. F., Errico, Leonardo Antonio, Schön, Cláudio G., Petrilli, Helena M.
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2017
Materias:	Física Ab-initio calculations Magnetism Formation energy
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/103081 https://link.springer.com/article/10.1007/s11669-017-0533-z
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-103081
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Física Ab-initio calculations Magnetism Formation energy
spellingShingle	Física Ab-initio calculations Magnetism Formation energy Gil Rebaza, Arles Víctor Fernández, Victoria Inés Eleno, Luiz T. F. Errico, Leonardo Antonio Schön, Cláudio G. Petrilli, Helena M. Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D0<sub>3</sub> Intermetallic Compounds FeM<sub>3</sub> (M = Ti, Zr, Hf)
topic_facet	Física Ab-initio calculations Magnetism Formation energy
description	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 FeTi<sub>3</sub>, FeZr<sub>3</sub> and FeHf<sub>3</sub> with D0<sub>3</sub> 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.
format	Articulo Articulo
author	Gil Rebaza, Arles Víctor Fernández, Victoria Inés Eleno, Luiz T. F. Errico, Leonardo Antonio Schön, Cláudio G. Petrilli, Helena M.
author_facet	Gil Rebaza, Arles Víctor Fernández, Victoria Inés Eleno, Luiz T. F. Errico, Leonardo Antonio Schön, Cláudio G. Petrilli, Helena M.
author_sort	Gil Rebaza, Arles Víctor
title	Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D0<sub>3</sub> Intermetallic Compounds FeM<sub>3</sub> (M = Ti, Zr, Hf)
title_short	Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D0<sub>3</sub> Intermetallic Compounds FeM<sub>3</sub> (M = Ti, Zr, Hf)
title_full	Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D0<sub>3</sub> Intermetallic Compounds FeM<sub>3</sub> (M = Ti, Zr, Hf)
title_fullStr	Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D0<sub>3</sub> Intermetallic Compounds FeM<sub>3</sub> (M = Ti, Zr, Hf)
title_full_unstemmed	Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D0<sub>3</sub> Intermetallic Compounds FeM<sub>3</sub> (M = Ti, Zr, Hf)
title_sort	influence of the exchange-correlation functional on the energy of formation and magnetic behavior of binary d0<sub>3</sub> intermetallic compounds fem<sub>3</sub> (m = ti, zr, hf)
publishDate	2017
url	http://sedici.unlp.edu.ar/handle/10915/103081 https://link.springer.com/article/10.1007/s11669-017-0533-z
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Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D0<sub>3</sub> Intermetallic Compounds FeM<sub>3</sub> (M = Ti, Zr, Hf)

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