Chemical disorder determines the deviation of the Slater-Pauling rule for Fe2MnSi-based Heusler alloys: Evidences from neutron diffraction and density functional theory

J. C.G. Tedesco; S. S. Pedro; R. J. Caraballo Vivas; C. Cruz; V. M. Andrade; A. M. Dos Santos; A. M.G. Carvalho; M. Costa; P. Venezuela; D. L. Rocco; M. S. Reis

doi:10.1088/0953-8984/28/47/476002

Chemical disorder determines the deviation of the Slater-Pauling rule for Fe₂MnSi-based Heusler alloys: Evidences from neutron diffraction and density functional theory

J. C.G. Tedesco, S. S. Pedro, R. J. Caraballo Vivas, C. Cruz, V. M. Andrade, A. M. Dos Santos, A. M.G. Carvalho, M. Costa, P. Venezuela, D. L. Rocco, M. S. Reis

Materials Engineering

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

Fe₂MnSi fails to follow the Slater-Pauling rule. This phenomenon is thought to originate from either: (i) an antiferromagnetic arrangement of Mn ions at low temperature and/or (ii) chemical disorder. An important insight on this issue could be achieved by considering Fe₂MnSi_1-xGa_x compounds, thoroughly studied here by means of magnetization, neutron diffraction and density functional calculations (DFT). Our results indicate that chemical disorder (and not the antiferromagnetic arrangement) is responsible for the deviation of the Slater-Pauling rule on Fe₂MnSi-based Heusler alloys. Furthermore, evidences suggest that Ga substitution into Si site favors the Fe/Mn disorder, further enhancing the observed deviation.

Original language	English
Article number	476002
Journal	Journal of Physics Condensed Matter
Volume	28
Issue number	47
DOIs	https://doi.org/10.1088/0953-8984/28/47/476002
State	Published - Sep 16 2016

Funding

The authors thank Brazilian agencies CNPq, CAPES and FAPERJ for financial support. Portions of this research were conducted at ORNLs Spallation Neutron Source and the Center for Nanophase Materials Sciences. Both of these are sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy.

Funders	Funder number
Center for Nanophase Materials Sciences
Office of Basic Energy Sciences
Scientific User Facilities Division
US Department of Energy
Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
Conselho Nacional de Desenvolvimento Científico e Tecnológico
Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro

Keywords

Slater-Pauling rule
ferromagnetism
full Heusler compounds
intermetallics materials
neutron powder diffraction

Access to Document

10.1088/0953-8984/28/47/476002

Cite this

Tedesco, J. C. G., Pedro, S. S., Caraballo Vivas, R. J., Cruz, C., Andrade, V. M., Dos Santos, A. M., Carvalho, A. M. G., Costa, M., Venezuela, P., Rocco, D. L., & Reis, M. S. (2016). Chemical disorder determines the deviation of the Slater-Pauling rule for Fe₂MnSi-based Heusler alloys: Evidences from neutron diffraction and density functional theory. Journal of Physics Condensed Matter, 28(47), Article 476002. https://doi.org/10.1088/0953-8984/28/47/476002

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title = "Chemical disorder determines the deviation of the Slater-Pauling rule for Fe2MnSi-based Heusler alloys: Evidences from neutron diffraction and density functional theory",

abstract = "Fe2MnSi fails to follow the Slater-Pauling rule. This phenomenon is thought to originate from either: (i) an antiferromagnetic arrangement of Mn ions at low temperature and/or (ii) chemical disorder. An important insight on this issue could be achieved by considering Fe2MnSi1-xGax compounds, thoroughly studied here by means of magnetization, neutron diffraction and density functional calculations (DFT). Our results indicate that chemical disorder (and not the antiferromagnetic arrangement) is responsible for the deviation of the Slater-Pauling rule on Fe2MnSi-based Heusler alloys. Furthermore, evidences suggest that Ga substitution into Si site favors the Fe/Mn disorder, further enhancing the observed deviation.",

keywords = "Slater-Pauling rule, ferromagnetism, full Heusler compounds, intermetallics materials, neutron powder diffraction",

author = "Tedesco, {J. C.G.} and Pedro, {S. S.} and {Caraballo Vivas}, {R. J.} and C. Cruz and Andrade, {V. M.} and {Dos Santos}, {A. M.} and Carvalho, {A. M.G.} and M. Costa and P. Venezuela and Rocco, {D. L.} and Reis, {M. S.}",

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Tedesco, JCG, Pedro, SS, Caraballo Vivas, RJ, Cruz, C, Andrade, VM, Dos Santos, AM, Carvalho, AMG, Costa, M, Venezuela, P, Rocco, DL & Reis, MS 2016, 'Chemical disorder determines the deviation of the Slater-Pauling rule for Fe₂MnSi-based Heusler alloys: Evidences from neutron diffraction and density functional theory', Journal of Physics Condensed Matter, vol. 28, no. 47, 476002. https://doi.org/10.1088/0953-8984/28/47/476002

Chemical disorder determines the deviation of the Slater-Pauling rule for Fe₂MnSi-based Heusler alloys: Evidences from neutron diffraction and density functional theory. / Tedesco, J. C.G.; Pedro, S. S.; Caraballo Vivas, R. J. et al.
In: Journal of Physics Condensed Matter, Vol. 28, No. 47, 476002, 16.09.2016.

Research output: Contribution to journal › Article › peer-review

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T1 - Chemical disorder determines the deviation of the Slater-Pauling rule for Fe2MnSi-based Heusler alloys

T2 - Evidences from neutron diffraction and density functional theory

AU - Tedesco, J. C.G.

AU - Pedro, S. S.

AU - Caraballo Vivas, R. J.

AU - Cruz, C.

AU - Andrade, V. M.

AU - Dos Santos, A. M.

AU - Carvalho, A. M.G.

AU - Costa, M.

AU - Venezuela, P.

AU - Rocco, D. L.

AU - Reis, M. S.

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AB - Fe2MnSi fails to follow the Slater-Pauling rule. This phenomenon is thought to originate from either: (i) an antiferromagnetic arrangement of Mn ions at low temperature and/or (ii) chemical disorder. An important insight on this issue could be achieved by considering Fe2MnSi1-xGax compounds, thoroughly studied here by means of magnetization, neutron diffraction and density functional calculations (DFT). Our results indicate that chemical disorder (and not the antiferromagnetic arrangement) is responsible for the deviation of the Slater-Pauling rule on Fe2MnSi-based Heusler alloys. Furthermore, evidences suggest that Ga substitution into Si site favors the Fe/Mn disorder, further enhancing the observed deviation.

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