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; W Crichton; M Hanfland; V B Prakapenka; F Tasnádi; M Ekholm; M Aichhorn; V Vildosola; A V Ruban; M I Katsnelson; I A Abrikosov

doi:10.1103/PhysRevLett.110.117206

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

Phys Rev Lett. 2013 Mar 15;110(11):117206. doi: 10.1103/PhysRevLett.110.117206. Epub 2013 Mar 12.

Authors

K Glazyrin¹, L V Pourovskii², L Dubrovinsky³, O Narygina⁴, C McCammon³, B Hewener⁵, V Schünemann⁵, J Wolny⁵, K Muffler⁵, A I Chumakov⁶, W Crichton⁶, M Hanfland⁶, V B Prakapenka⁷, F Tasnádi⁸, M Ekholm⁹, M Aichhorn¹⁰, V Vildosola¹¹, A V Ruban¹², M I Katsnelson¹³, I A Abrikosov⁸

Affiliations

¹ Bayerisches Geoinstitut, Universität Bayreuth, 95440 Bayreuth, Germany and Yale University, New Haven, Connecticut 06511, USA.
² Swedish e-Science Research Centre (SeRC), Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden and Centre de Physique Théorique, Ecole Polytechnique, CNRS, 91128 Palaiseau Cedex, France.
³ Bayerisches Geoinstitut, Universität Bayreuth, 95440 Bayreuth, Germany.
⁴ School of Physics and Astronomy, University of Edinburgh, Edinburgh, United Kingdom.
⁵ Technische Universität Kaiserslautern, 67663 Kaiserslautern, Germany.
⁶ European Synchrotron Radiation Facility (ESRF), F-38043 Grenoble Cedex, France.
⁷ Center for Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637, USA.
⁸ Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden.
⁹ Swedish e-Science Research Centre (SeRC), Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden.
¹⁰ Institute of Theoretical and Computational Physics, TU Graz, 8010 Graz, Austria.
¹¹ Centro Atómico Constituyentes, GIyANN, CNEA, San Martin, Buenos Aires, Comisión Nacional de Investigaciones Científicas y Técnicas, Ciudad de Buenos Aires, Argentina.
¹² Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044, Stockholm, Sweden.
¹³ Radboud University Nijmegen, Institute for Molecules and Materials, 6525 AJ, Nijmegen, Netherlands.

PMID: 25166573
DOI: 10.1103/PhysRevLett.110.117206

Abstract

We discover that hcp phases of Fe and Fe(0.9)Ni(0.1) 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 Mössbauer 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.