Magnetism in Dense Hexagonal Iron

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) gr...

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Published inProceedings of the National Academy of Sciences - PNAS Vol. 101; no. 1; pp. 33 - 36
Main Authors Steinle-Neumann, Gerd, Stixrude, Lars, Cohen, Ronald E.
Format Journal Article
LanguageEnglish
Published United States National Academy of Sciences 06.01.2004
National Acad Sciences
Subjects
Atoms
Conductivity
Correlations
Experiments
Face centered cubic lattices
Ground state
Iron
Magnetic dipole moment
Magnetic fields
Magnetism
Phonons
Physical Sciences
Physics
Raman scattering
Theory
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Summary: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 spinphonon interactions. Moreover, we find that the calculated hyperfine field is very weak and would lead to hyperfine splitting below the resolution of Mössbauer experiments.
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Abbreviations: hcp, hexagonal close-packed; afm, antiferromagnetic; fcc, face-centered cubic; bcc, body-centered cubic; HFF, hyperfine field; TO, transverse optic.
To whom correspondence should be addressed. E-mail: g.steinle-neumann@uni-bayreuth.de.
Communicated by Russell J. Hemley, Carnegie Institution of Washington, Washington, DC, November 6, 2003
ISSN:0027-8424
1091-6490
DOI:10.1073/pnas.2237239100