ABSTRACT
The weak itinerant magnetic properties of A 2Ni7 compounds with A = {Y, La} have been investigated using electronic band structure calculations in the relation with their polymorphic crystal structures. These compounds crystallizes in two structures resulting from the stacking of two and three blocks of [A 2Ni4 + 2 ANi5] units for hexagonal 2H-La2Ni7 (Ce2Ni7 type) and rhombohedral 3R-Y2Ni7 (Gd2Co7 type) respectively. Experimentally, 2H-La2Ni7 is a weak itinerant antiferromagnet whereas 3R-Y2Ni7 is a weak itinerant ferromagnet. From the present first principles calculation within non-spin polarized state, both compounds present an electronic density of state with a sharp and narrow peak centered at the Fermi level corresponding to flat bands from 3d-Ni. This induces a magnetic instability and both compounds are more stable in a ferromagnetic (FM) order compared to a paramagnetic state (ΔE ≈ -35 meV/f.u.). The magnetic moment of each of the five Ni sites varies with their positions relative to the [A 2Ni4] and [ANi5] units: they are minimum in the [A 2Ni4] unit and maximum at the interface between two [ANi5] units. For 2H-La2Ni7, an antiferromagnetic (AFM) structure has been proposed and found with an energy comparable to that of the FM state. This AFM structure is described by two FM unit blocks of opposite Ni spin sign separated by a non-magnetic layer at z = 0 and ½. The Ni (2a) atoms belonging to this intermediate layer are located in the [La2Ni4] unit and are at a center of symmetry of the hexagonal cell (P63/mmc) where the resultant molecular field is cancelled. Further non-collinear spin calculations have been performed to determine the Ni moment orientations which are found preferentially parallel to the c axis for both FM and AFM structures.
ABSTRACT
YMn2 forms either interstitial YMn2Hx hydrides for x < or = 4.5 or a complex YMn2H6 hydride when submitted to high hydrogen pressure. These compounds have been studied by inelastic neutron scattering (INS) in order to clarify the different modes of H vibration. The INS spectra of YMn2Hx hydrides are strongly dependent on the H content. YMn2H6 and YMn2D6 show broad bands, also observed by Raman and IR spectroscopy, assigned to H-Mn-H (or D) and Mn-H bending and stretching modes. Both ErMn2D6 and ErMn1.8Fe0.2D6 show, in addition to the H vibration mode, an intense band at 215 cm(-1) which has been attributed to a magnetic excitation of Er3+ in view of its momentum transfer dependence.
ABSTRACT
DyMn(2)D(6) has been prepared by applying high gaseous deuterium pressure on DyMn(2). This phase is isostructural with other RMn(2)D(6) (R = Y, Er) compounds and crystallizes with a K(2)PtCl(6) type structure having an ordered anion and a partially disordered cation arrangement because Dy and half the Mn atoms are randomly substituted in the same 8c site. The reverse susceptibility follows a Curie-Weiss law with an effective moment of 10 µ(B) similar to that of DyMn(2). Short range magnetic order, corresponding to ferromagnetic correlations, is observed in the neutron patterns up to 10 K and can be attributed to Dy-Dy interactions. The decomposition of the deuteride into Mn and DyD(2), studied by thermal gravimetric analysis, occurs between 470 and 650 K. A further deuterium desorption takes place above 920 K.
