Fig. 2: Crytal structure schematic and comparison of HAXPES valence band with DOS calculations. | Communications Materials

Fig. 2: Crytal structure schematic and comparison of HAXPES valence band with DOS calculations.

From: Element-specific Curie temperatures and Heisenberg criticality in ferrimagnetic Gd6(Mn1−xFex)23 via Kouvel-Fisher analysis

Fig. 2

a The crystal structure of Gd6Mn23 showing the magnetic moments from band structure calculations of the Gd-site, Mn ‘b, d’ sites and Mn ‘f1, f2’ sites. b The valence band spin-integrated PDOS and total DOS of Gd6Mn23 obtained from the DFT + U calculations with \({U}_{{Mn}}^{{DFT}}\) = 0.75 eV and \({U}_{{Gd}}^{{DFT}}\) = 6.5 eV, together with the bulk-sensitive valence band spectrum measured by HAXPES. The calculations identify the contributions of the Gd 4f, Gd 5d, Mn 4s and Mn 3d PDOS contributions to the experimental spectrum. c The valence band spin-integrated PDOS and total DOS of Gd6Fe23 obtained from the DFT + U calculations. The calculations identify the contributions of the Gd 4f, Gd 5d, Fe 4s, and Fe 3d PDOS contributions to the experimental spectrum. d The valence band spin-integrated total DOS of Gd6(Mn0.25Fe0.75)23 is approximated by an additive mixture of 25% Gd6Mn23 and 75% Gd6Fe23 calculations, plotted together with the bulk-sensitive valence band spectrum measured by HAXPES55.

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