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000171710 0247_ $$2doi$$a10.1016/j.jssc.2014.05.001
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000171710 1001_ $$0P:(DE-HGF)0$$aGourdon, Olivier$$b0$$eCorresponding Author
000171710 245__ $$aToward a better understanding of the magnetocaloric effect: An experimental and theoretical study of MnFe4Si3
000171710 260__ $$aOrlando, Fla.$$bAcademic Press$$c2014
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000171710 520__ $$aThe intermetallic compound MnFe4Si3 has been studied by high-resolution Time of Flight (TOF) neutron powder diffraction. MnFe4Si3 crystallizes in the hexagonal space group P63/mcm with lattice constants of a=b=6.8043(4) Å and c=4.7254(2) Å at 310 K. Magnetic susceptibility measurements show clearly the magnetic transition from paramagnetism to ferromagnetism at about 302(2) K. Magnetic structure refinements based on neutron powder diffraction data with and without external magnetic field reveal strong evidence on the origin of the large magnetocaloric effect (MCE) in this material as a partial reordering of the spins between ~270 K and 300 K. In addition, electronic structure calculations using the self-consistent, spin-polarized Tight Binding-Linear MuffinTin Orbital (TB-LMTO) method were also accomplished to address the “coloring problem” (Mn/Fe site preference) as well as the unique ferromagnetic behavior of this intermetallic compound.
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000171710 7001_ $$0P:(DE-Juel1)130669$$aGottschlich, Michael$$b1$$ufzj
000171710 7001_ $$0P:(DE-Juel1)130884$$aPersson, Joerg$$b2$$ufzj
000171710 7001_ $$0P:(DE-HGF)0$$aCruz, Clarina de la$$b3
000171710 7001_ $$0P:(DE-HGF)0$$aPetricek, Vaclav$$b4
000171710 7001_ $$0P:(DE-HGF)0$$aMcGuire, Michael A.$$b5
000171710 7001_ $$0P:(DE-Juel1)130572$$aBrückel, Thomas$$b6$$ufzj
000171710 773__ $$0PERI:(DE-600)1469806-7$$a10.1016/j.jssc.2014.05.001$$gVol. 216, p. 56 - 64$$p56 - 64$$tJournal of solid state chemistry$$v216$$x0022-4596$$y2014
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