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

K. GLAZYRIN; L.V. POUROVSKII; L. DUBROVINSKY; O. NARYGINA; C. MCCAMMON; B. HEWENER; V. SCHÜNEMANN; J. WOLNY; K. MUFFLER; A. I. CHUMAKOV; V. PRAKAPENKA; F. TASNÁDI; M. EKHOLM; M. AICHHORN; V. VILDOSOLA; A. V. RUBAN; M. I. KATSNELSON; I. A. ABRIKOSOV

PHYSICAL REVIEW LETTERS

AMER PHYSICAL SOC

Lugar: New York; Año: 2012 vol. 110 p. 1172061 - 1172065

0031-9007

We discover that hcp phases of Fe and Fe0.9Ni0.1 undergo an electronic topological 27 transition at pressures of about 40 GPa. This topological change of the Fermi surface 28 manifests itself through anomalous behavior of the Debye sound velocity, c/a lattice 29 parameter ratio and Mössbauer center shift observed in our experiments. First-principles 30 simulations within the dynamic mean field approach demonstrate that the transition is 31 induced by many-electron effects. It is absent in one-electron calculations and represents 32 a clear signature of correlation effects in hcp Fe.