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

• Published in: Physical review letters Vol. 110; no. 11; p. 117206
• Main Authors: Glazyrin, K, Pourovskii, L V, Dubrovinsky, L, Narygina, O, McCammon, C, Hewener, B, Schünemann, V, Wolny, J, Muffler, K, Chumakov, A I, Crichton, W, Hanfland, M, Prakapenka, V B, Tasnádi, F, Ekholm, M, Aichhorn, M, Vildosola, V, Ruban, A V, Katsnelson, M I, Abrikosov, I A
• Format: Journal Article
• Language: English
• Published: United States 12-03-2013
• Subjects: Anomalous behavior; Correlation effect; Electronic topological transition; First-principles simulations; Lattice-parameter ratio; Mean field approach; Mossbauer; TECHNOLOGY; TEKNIKVETENSKAP; Topological changes
• ISSN: 0031-9007; 1079-7114; 1079-7114
• DOI: 10.1103/physrevlett.110.117206

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.