Toward a better understanding of the magnetocaloric effect: An experimental and theoretical study of MnFe4Si3

Olivier Gourdon; Michael Gottschlich; Joerg Persson; Clarina De La Cruz; Vaclav Petricek; Michael A. McGuire; Thomas Brückel

doi:10.1016/j.jssc.2014.05.001

Toward a better understanding of the magnetocaloric effect: An experimental and theoretical study of MnFe₄Si₃

Olivier Gourdon, Michael Gottschlich, Joerg Persson, Clarina De La Cruz, Vaclav Petricek, Michael A. McGuire, Thomas Brückel

Correlated Electron Materials

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

13 Scopus citations

Abstract

The intermetallic compound MnFe₄Si₃ has been studied by high-resolution Time of Flight (TOF) neutron powder diffraction. MnFe ₄Si₃ crystallizes in the hexagonal space group P6 ₃/mcm with lattice constants of a=b=6.8043(4) Å and c=4.7254(2) Å at 310 K. Magnetic susceptibility measurements show clearly the magnetic transition from paramagnetism to ferromagnetism at about 302(2) K. Magnetic structure refinements based on neutron powder diffraction data with and without external magnetic field reveal strong evidence on the origin of the large magnetocaloric effect (MCE) in this material as a partial reordering of the spins between ∼270 K and 300 K. In addition, electronic structure calculations using the self-consistent, spin-polarized Tight Binding-Linear MuffinTin Orbital (TB-LMTO) method were also accomplished to address the "coloring problem" (Mn/Fe site preference) as well as the unique ferromagnetic behavior of this intermetallic compound.

Original language	English
Pages (from-to)	56-64
Number of pages	9
Journal	Journal of Solid State Chemistry
Volume	216
DOIs	https://doi.org/10.1016/j.jssc.2014.05.001
State	Published - Aug 2014

Funding

The authors are grateful to Dr. Jason Hodges and Luke Heroux for their various constructive comments on the neutron experiments measurements. This research at Oak Ridge National Laboratory׳s High Flux Isotope Reactor and Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy . M.A.M acknowledges support from U.S. Department of Energy, Energy Efficiency and Renewable Energy, Office of Vehicle Technologies, Propulsion Materials Program. Development of the program Jana2006 was supported by Praemium Academiae of Czech Academy of Sciences .

Funders	Funder number
Oak Ridge National Laboratory
Praemium Academiae of Czech Academy of Sciences
Scientific User Facilities Division
U.S. Department of Energy
Office of Energy Efficiency and Renewable Energy
Basic Energy Sciences
Vehicle Technologies Office

Keywords

Density functional theory
Intermetallic
Magnetism
Magnetocaloric effect materials
Neutron diffraction
Silicide

Access to Document

10.1016/j.jssc.2014.05.001

Cite this

@article{d334e3b01e4349528b2af7b7758558c3,

title = "Toward a better understanding of the magnetocaloric effect: An experimental and theoretical study of MnFe4Si3",

abstract = "The intermetallic compound MnFe4Si3 has been studied by high-resolution Time of Flight (TOF) neutron powder diffraction. MnFe 4Si3 crystallizes in the hexagonal space group P6 3/mcm with lattice constants of a=b=6.8043(4) {\AA} and c=4.7254(2) {\AA} at 310 K. Magnetic susceptibility measurements show clearly the magnetic transition from paramagnetism to ferromagnetism at about 302(2) K. Magnetic structure refinements based on neutron powder diffraction data with and without external magnetic field reveal strong evidence on the origin of the large magnetocaloric effect (MCE) in this material as a partial reordering of the spins between ∼270 K and 300 K. In addition, electronic structure calculations using the self-consistent, spin-polarized Tight Binding-Linear MuffinTin Orbital (TB-LMTO) method were also accomplished to address the {"}coloring problem{"} (Mn/Fe site preference) as well as the unique ferromagnetic behavior of this intermetallic compound.",

keywords = "Density functional theory, Intermetallic, Magnetism, Magnetocaloric effect materials, Neutron diffraction, Silicide",

author = "Olivier Gourdon and Michael Gottschlich and Joerg Persson and Cruz, {Clarina De La} and Vaclav Petricek and McGuire, {Michael A.} and Thomas Br{\"u}ckel",

year = "2014",

month = aug,

doi = "10.1016/j.jssc.2014.05.001",

language = "English",

volume = "216",

pages = "56--64",

journal = "Journal of Solid State Chemistry",

issn = "0022-4596",

publisher = "Elsevier",

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T2 - An experimental and theoretical study of MnFe4Si3

AU - Gourdon, Olivier

AU - Gottschlich, Michael

AU - Persson, Joerg

AU - Cruz, Clarina De La

AU - Petricek, Vaclav

AU - McGuire, Michael A.

AU - Brückel, Thomas

PY - 2014/8

Y1 - 2014/8

N2 - The intermetallic compound MnFe4Si3 has been studied by high-resolution Time of Flight (TOF) neutron powder diffraction. MnFe 4Si3 crystallizes in the hexagonal space group P6 3/mcm with lattice constants of a=b=6.8043(4) Å and c=4.7254(2) Å at 310 K. Magnetic susceptibility measurements show clearly the magnetic transition from paramagnetism to ferromagnetism at about 302(2) K. Magnetic structure refinements based on neutron powder diffraction data with and without external magnetic field reveal strong evidence on the origin of the large magnetocaloric effect (MCE) in this material as a partial reordering of the spins between ∼270 K and 300 K. In addition, electronic structure calculations using the self-consistent, spin-polarized Tight Binding-Linear MuffinTin Orbital (TB-LMTO) method were also accomplished to address the "coloring problem" (Mn/Fe site preference) as well as the unique ferromagnetic behavior of this intermetallic compound.

AB - The intermetallic compound MnFe4Si3 has been studied by high-resolution Time of Flight (TOF) neutron powder diffraction. MnFe 4Si3 crystallizes in the hexagonal space group P6 3/mcm with lattice constants of a=b=6.8043(4) Å and c=4.7254(2) Å at 310 K. Magnetic susceptibility measurements show clearly the magnetic transition from paramagnetism to ferromagnetism at about 302(2) K. Magnetic structure refinements based on neutron powder diffraction data with and without external magnetic field reveal strong evidence on the origin of the large magnetocaloric effect (MCE) in this material as a partial reordering of the spins between ∼270 K and 300 K. In addition, electronic structure calculations using the self-consistent, spin-polarized Tight Binding-Linear MuffinTin Orbital (TB-LMTO) method were also accomplished to address the "coloring problem" (Mn/Fe site preference) as well as the unique ferromagnetic behavior of this intermetallic compound.

KW - Density functional theory

KW - Intermetallic

KW - Magnetism

KW - Magnetocaloric effect materials

KW - Neutron diffraction

KW - Silicide

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