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Huge influence of hydrogenation on the magnetic properties and structures of the ternary silicide NdMnSi
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Image of FIG. 1.
FIG. 1.

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).

Image of FIG. 2.
FIG. 2.

Field dependence at selected temperatures of the magnetization for the hydride NdMnSiH.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

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.

Image of FIG. 6.
FIG. 6.

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).

Image of FIG. 7.
FIG. 7.

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.

Image of FIG. 8.
FIG. 8.

NM site PDOS for (a) NdMnSi and (b) NdMnSiH. The H PDOS were artificially multiplied by 4 for the sake of clarity.

Image of FIG. 9.
FIG. 9.

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.)

Image of FIG. 10.
FIG. 10.

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.

Image of FIG. 11.
FIG. 11.

Magnetic PDOS in the hypothetic FM configuration for (a) NdMnSi and (b) NdMnSiH.

Image of FIG. 12.
FIG. 12.

NdMnSi AFM PDOS for (a) up and (b) down spin substructures.

Image of FIG. 13.
FIG. 13.

Mn moment value vs (see text) in NdMnSiH and some , , and compounds ( or Ge).


Generic image for table
Table I.

Main refined parameters for NdMnSiH at various temperatures (G4.1 data).

Generic image for table
Table II.

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).

Generic image for table
Table III.

Calculated magnetic moments (spin only) in NdMnSi and NdMnSiH for FM and AFM configurations.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Huge influence of hydrogenation on the magnetic properties and structures of the ternary silicide NdMnSi