Temperature dependence of the magnetization divided by the applied magnetic field for the hydride NdMnSiH at temperatures (a) between 500 and 630 K and (b) below 200 K (the inset presents the thermal dependence of the derivative between 60 and 160 K).
Field dependence at selected temperatures of the magnetization for the hydride NdMnSiH.
Temperature dependence without applied magnetic field of the specific heat of (a) NdMnSi and (b) NdMnSiH. For NdMnSi, the solid line (in red) is the fit of the contributions by the Debye model and the inset presents an estimation of the thermal dependence of the magnetic entropy. For NdMnSiH, a zoom of the peak corresponding to the ordering of the Nd substructure is represented in the inset and the solid red line is the fit (Debye–Einstein model) to estimate the contributions.
Selected neutron diffraction patterns of NdMnSiH. The Miller indices are given and the ticks correspond to -Bragg positions for the nuclear and magnetic cells. The purely magnetic reflections are not allowed by extinction rules for the crystallographic structure in the space group.
Rietveld profile refinement of NdMnSiH at 1.4 K , 307 K, and 578 K (low counting time). The open circles represent the observed data points and the solid lines reveal the calculated profile and the difference (bottom) between the observed and calculated profiles. The ticks correspond to -Bragg positions.
Magnetic structure of NdMnSiH at (a) 307 K (Mn substructure) and 1.4 K (b) with its projection in the basal plane (c) (Nd and Mn substructures).
Temperature dependence of the Mn and Nd magnetic moments in NdMnSiH (error bars are given by the magnetic refinement). The solid lines are the fits using the Brillouin function.
NM site PDOS for (a) NdMnSi and (b) NdMnSiH. The H PDOS were artificially multiplied by 4 for the sake of clarity.
Chemical bonding in NdMnSi and NdMnSiH. Nd–Mn, Mn–Si, and Nd–Si bondings in (a) NdMnSi and (b) NdMnSiH. Nd–H, Mn–H, and Si–H bondings in the hydride. (COOP criterion: positive, negative, and zero; COOPs are relevant to bonding, antibonding, and nonbonding interactions, respectively.)
ELF for NdMnSiH: contour maps are extended over two unit cells for the plane at comprising Mn at , Si at , H at , and Nd at . Notice the corresponding Bader volumes around H (gray shells around atoms with an isosurface value of 0.15) toward the Nd positions.
Magnetic PDOS in the hypothetic FM configuration for (a) NdMnSi and (b) NdMnSiH.
NdMnSi AFM PDOS for (a) up and (b) down spin substructures.
Mn moment value vs (see text) in NdMnSiH and some , , and compounds ( or Ge).
Main refined parameters for NdMnSiH at various temperatures (G4.1 data).
Interatomic distances (Å) in NdMnSi (Ref. 26) and NdMnSiH at room temperature. The standard deviations calculated by the FULLPROF program are given between brackets. In general, the real error is estimated by multiplying the standard deviation by a factor between 2 and 3 (Ref. 60).
Calculated magnetic moments (spin only) in NdMnSi and NdMnSiH for FM and AFM configurations.
Article metrics loading...
Full text loading...