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Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition

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arxiv 1204.5130 v1 pith:EV4JMW5J submitted 2012-04-23 cond-mat.mtrl-sci

K. Glazyrin , L.V. Pourovskii , L. Dubrovinsky , O. Narygina , C. McCammon , B. Hewener , V. Schünemann , J. Wolny
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K. Muffler A. I. Chumakov W. Crichton M. Hanfland V. Prakapenka F. Tasnádi M. Ekholm M. Aichhorn V. Vildosola A. V. Ruban M. I. Katsnelson I. A. Abrikosov
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classification cond-mat.mtrl-sci
keywords effectstopologicaltransitioncorrelationelectronicabsentanomalousapproach
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We discover that hcp phases of Fe and Fe0.9Ni0.1 undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests itself through anomalous behavior of the Debye sound velocity, c/a lattice parameter ratio and M\"ossbauer center shift observed in our experiments. First-principles simulations within the dynamic mean field approach demonstrate that the transition is induced by many-electron effects. It is absent in one-electron calculations and represents a clear signature of correlation effects in hcp Fe.

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