Toward a better understanding of the magnetocaloric effect: An experimental and theoretical study of MnFe{sub 4}Si{sub 3}

Journal Article · Fri Aug 15 00:00:00 EDT 2014 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2014.05.001· OSTI ID:22443371

Gourdon, Olivier ^[1]; Gottschlich, Michael; Persson, Joerg ^[2]; Cruz, Clarina de la ^[3]; Petricek, Vaclav ^[4]; McGuire, Michael A. ^[5]; Brückel, Thomas ^[2]

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1. Los Alamos Neutron Scattering Center, National Laboratory, Los Alamos, NM 87545 (United States)
2. Jülich Center for Neutron Science JCNS-2 and Peter Grünberg Institut PGI-4, JARA-FIT, Forschungszentrum Jülich 52425 Jülich (Germany)
3. Quantum Condensed Matter Division, Spallation Neutron Source, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)
4. Institute of Physics ASCR v.v.i., Na Slovance 2, 182 21 Prague (Czech Republic)
5. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)

The intermetallic compound MnFe{sub 4}Si{sub 3} has been studied by high-resolution Time of Flight (TOF) neutron powder diffraction. MnFe{sub 4}Si{sub 3} crystallizes in the hexagonal space group P6{sub 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. - Graphical abstract: Theoretical and experimental reinvestigation of the magnetic structure of MnFe{sub 4}Si{sub 3} for a better understanding of its large magnetocaloric effect (MCE). - Highlights: • Strong magnetic transition from paramagnetism to ferromagnetism at about 302(2) K. • MCE associated to a partial reordering of the spins between ∼270 K and 300 K. • DFT calculations show strong relation between MCE and spintronic materials.

• OSTI ID: 22443371
• Journal Information: Journal of Solid State Chemistry, Vol. 216; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
FERROMAGNETISM
INTERMETALLIC COMPOUNDS
LATTICE PARAMETERS
MAGNETIC FIELDS
MAGNETIC SUSCEPTIBILITY
NEUTRON DIFFRACTION
PARAMAGNETISM
SILICIDES
SPACE GROUPS
SPIN
SPIN ORIENTATION
THERMODYNAMIC PROPERTIES