skip to main content

SciTech ConnectSciTech Connect

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

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 MCEmore » and spintronic materials.« less
Authors:
 [1] ; ;  [2] ;  [3] ;  [4] ;  [5] ;  [2]
  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)
Publication Date:
OSTI Identifier:
22443371
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 216; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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