Abstract

The magnetic state of hexagonal close-packed iron has been the subject of debate for more than three decades. Although Mössbauer measurements find no evidence of the hyperfine splitting that can signal the presence of magnetic moments, density functional theory predicts an antiferromagnetic (afm) ground state. This discrepancy between theory and experiment is now particularly important because of recent experimental findings of anomalous splitting in the Raman spectra and the presence of superconductivity in hexagonal close-packed iron, which may be caused by magnetic correlations. Here, we report results from first principles calculations on the previously predicted theoretical collinear afm ground state that strongly support the presence of afm correlations in hexagonal close-packed iron. We show that anomalous splitting of the Raman mode can be explained by spin-phonon interactions. Moreover, we find that the calculated hyperfine field is very weak and would lead to hyperfine splitting below the resolution of Mössbauer experiments.