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    Valence band satellite, and temperature-dependent magnetic and spectral study of α−Fe

    Trishu Verma1,*, Shivani Bhardwaj1, and Sudhir K. Pandey2,†

    • *Contact author: trishumahender@gmail.com
    • †Contact author: sudhir@iitmandi.ac.in

    Phys. Rev. B 113, 245137 – Published 17 June, 2026

    DOI: https://doi.org/10.1103/x9fv-wgzq

    Abstract

    We investigate the influence of correlations and plasmonic excitation on the valence band satellite of α-Fe, along with magnetic and spectral properties as a function of temperature. Coulomb interaction parameters are obtained by systematically employing various schemes within the constrained random-phase approximation (cRPA). This study identifies the presence of valence band satellite in Fe at ∼6eV binding energy supported by (i) substantial incoherent spectral weight in the valence band spectra obtained from Density Functional Theory plus Dynamical Mean Field Theory (DFT+DMFT) and (ii) plasmonic excitations in the frequency range ∼6–8eV suggested by G0W0 calculations. We note a significant contribution from the temperature-dependent Pauli spin susceptibility, indicating a competing degree of itinerancy. eg state shows a strong temperature-driven non-Fermi-liquid behavior emerging near Tc. Our results reveal that a high-temperature orbital-selective loss of coherence eventually leads to an orbital-selective collapse of magnetization at Tc, suggesting a ferromagnetic phase characterized by strong correlation- and temperature- dependent spectral features.

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