Magnetic moments evolution in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mrow> <mml:mo>(</mml:mo> <mml:mi>Mn</mml:mi> <mml:mo>,</mml:mo> <mml:mi>Fe</mml:mi> <mml:mo>)</mml:mo> </mml:mrow> <mml:mn>2</mml:mn> </mml:msub>

First-order magnetoelastic transitions usually involve mechanisms unique to each family of materials. For ${(\mathrm{Mn},\mathrm{Fe})}_{2}(\mathrm{P},\mathrm{Si})$ compounds, it is generally predicted that the unit cell distortion occurring at the ferromagnetic transition leads to a strong electronic reconstruction of the Fe $d$ states accompanied by a notable change in magnetic moment. However, there is no experimental consensus on this mechanism. Here, we use x-ray emission spectroscopy (XES) complemented by first-principles calculations, high-energy resolution fluorescence detected x-ray absorption (HERFD-XAS), and resonant inelastic x-ray scattering (RIXS) experiments, to clarify the nature of the first-order transition in a ${\mathrm{Mn}}_{0.74}{\mathrm{Fe}}_{1.23}{\mathrm{P}}_{0.71}{\mathrm{Si}}_{0.32}$ crystal. HERFD-XAS and RIXS data show a minor evolution of the spectral features in the upper part of the $K$-edge for Mn and Fe, consistent with the calculated $4p$ density of states and fingerprinting the transition. In contrast, no significant evolution of the XES spectra is observed when the transition is crossed. In Fe-rich compositions, the calculations indicate that Fe at the $3g$ site develops a magnetic moment (2.43 ${\ensuremath{\mu}}_{B}$) that is smaller than that of Mn at the $3g$ site (2.93 ${\ensuremath{\mu}}_{B}$), but larger than that of Fe at the $3f$ site (1.48 ${\ensuremath{\mu}}_{B}$). Quantitative XES analysis using the IAD method gives a reasonable agreement with the magnetic moments for different ${(\mathrm{Mn},\mathrm{Fe})}_{2}(\mathrm{P},\mathrm{Si})$ compositions. However, the reduction of the Fe moment predicted by theory (approx. $\ensuremath{-}0.6\phantom{\rule{0.16em}{0ex}}{\ensuremath{\mu}}_{B}$) is not observed around the transition. This study indicates that the Fe moment collapse at the transition may be weaker than the theoretically predicted value or more gradual in temperature, suggesting a secondary role for this moment instability in the giant magnetocaloric effect of ${(\mathrm{Mn},\mathrm{Fe})}_{2}(\mathrm{P},\mathrm{Si})$ compounds.

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Journal
Physical Review Materials
Published
2026-03-23
DOI
https://doi.org/10.1103/dzwg-bnpp
Primary Topic
Magnetic Properties of Alloys
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article
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Magnetic moments evolution in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mrow> <mml:mo>(</mml:mo> <mml:mi>Mn</mml:mi> <mml:mo>,</mml:mo> <mml:mi>Fe</mml:mi> <mml:mo>)</mml:mo> </mml:mrow> <mml:mn>2</mml:mn> </mml:msub>

E. Brück, F. Guillou, Anika Kiecana, W. Hanggai et al.
Physical Review Materials
Magnetic Properties of Alloys
article

Magnetic moments evolution in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mrow> <mml:mo>(</mml:mo> <mml:mi>Mn</mml:mi> <mml:mo>,</mml:mo> <mml:mi>Fe</mml:mi> <mml:mo>)</mml:mo> </mml:mrow> <mml:mn>2</mml:mn> </mml:msub>

E. Brück, F. Guillou, Anika Kiecana, W. Hanggai, Blanka Detlefs, H. Yibole, L. Shanshan, N. H. van Dijk, P. Glatzel, B. Narsu
article en

Abstract

First-order magnetoelastic transitions usually involve mechanisms unique to each family of materials. For ${(\mathrm{Mn},\mathrm{Fe})}_{2}(\mathrm{P},\mathrm{Si})$ compounds, it is generally predicted that the unit cell distortion occurring at the ferromagnetic transition leads to a strong electronic reconstruction of the Fe $d$ states accompanied by a notable change in magnetic moment. However, there is no experimental consensus on this mechanism. Here, we use x-ray emission spectroscopy (XES) complemented by first-principles calculations, high-energy resolution fluorescence detected x-ray absorption (HERFD-XAS), and resonant inelastic x-ray scattering (RIXS) experiments, to clarify the nature of the first-order transition in a ${\mathrm{Mn}}_{0.74}{\mathrm{Fe}}_{1.23}{\mathrm{P}}_{0.71}{\mathrm{Si}}_{0.32}$ crystal. HERFD-XAS and RIXS data show a minor evolution of the spectral features in the upper part of the $K$-edge for Mn and Fe, consistent with the calculated $4p$ density of states and fingerprinting the transition. In contrast, no significant evolution of the XES spectra is observed when the transition is crossed. In Fe-rich compositions, the calculations indicate that Fe at the $3g$ site develops a magnetic moment (2.43 ${\ensuremath{\mu}}_{B}$) that is smaller than that of Mn at the $3g$ site (2.93 ${\ensuremath{\mu}}_{B}$), but larger than that of Fe at the $3f$ site (1.48 ${\ensuremath{\mu}}_{B}$). Quantitative XES analysis using the IAD method gives a reasonable agreement with the magnetic moments for different ${(\mathrm{Mn},\mathrm{Fe})}_{2}(\mathrm{P},\mathrm{Si})$ compositions. However, the reduction of the Fe moment predicted by theory (approx. $\ensuremath{-}0.6\phantom{\rule{0.16em}{0ex}}{\ensuremath{\mu}}_{B}$) is not observed around the transition. This study indicates that the Fe moment collapse at the transition may be weaker than the theoretically predicted value or more gradual in temperature, suggesting a secondary role for this moment instability in the giant magnetocaloric effect of ${(\mathrm{Mn},\mathrm{Fe})}_{2}(\mathrm{P},\mathrm{Si})$ compounds.

Physical Review MaterialsVol. 10(3)
École Nationale Supérieure d'Ingénieurs de Caen (FR), European Synchrotron Radiation Facility (FR), Normandie Université (FR), Laboratoire de Cristallographie et Sciences des Matériaux (FR), Delft University of Technology (NL), Université de Caen Normandie (FR)
Openalex Percentile: Top 13%
Magnetic Properties of Alloys
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