Physics – Condensed Matter – Materials Science
Scientific paper
2001-11-26
Physics
Condensed Matter
Materials Science
4 pages (revtex4), 3 eps figures submitted to PRL
Scientific paper
Experimental measurements of Raman spectra for hcp iron at high pressure show two modes over a considerable pressure range in contrast to the prediction of one doubly degenerate mode for the hcp lattice. We use density functional theory to investigate the influence of magnetic order on the Raman active modes of hcp iron. We find an antiferromagnetic state that lifts the degeneracy of the transverse optical mode, and yields stable antiferromagnetic moments up to approximately 60 GPa (55 Bohr$^3$). The resulting frequencies of the two transverse optical modes are in good agreement with the experimental Raman shifts, lending support to the existence of local antiferromagnetic order in hcp iron.
Cohen Richard E.
Kiefer Boris
Steinle-Neumann Gerd
Stixrude Lars
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