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Impact of electronic correlations on the equation of state and transport in epsilon-Fe
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology. École Polytechnique, Palaiseau, France. (Swedish e-science Research Centre (SeRC))
Jozef Stefan Institute, Ljubljana, Slovenija.
École Polytechnique, Palaiseau, France.
Institut de Physique Théorique (IPhT), CEA, CNRS, URA 2306, Gif-sur-Yvette, France.
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2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 90, no 15, 155120- p.Article in journal (Refereed) Published
Abstract [en]

We have obtained the equilibrium volumes, bulk moduli, and equations of state of the ferromagnetic cubic alpha and paramagnetic hexagonal epsilon phases of iron in close agreement with experiment using an ab initio dynamical mean-field-theory approach. The local dynamical correlations are shown to be crucial for a successful description of the ground-state properties of paramagnetic epsilon-Fe. Moreover, they enhance the effective mass of the quasiparticles and reduce their lifetimes across the alpha -greater than epsilon transition, leading to a stepwise increase of the resistivity, as observed in experiment. The calculated magnitude of the jump is significantly underestimated, which points to nonlocal correlations. The implications of our results for the superconductivity and non-Fermi-liquid behavior of epsilon-Fe are discussed.

Place, publisher, year, edition, pages
American Physical Society , 2014. Vol. 90, no 15, 155120- p.
National Category
Physical Sciences
URN: urn:nbn:se:liu:diva-112304DOI: 10.1103/PhysRevB.90.155120ISI: 000343699700001OAI: diva2:765658

Funding Agencies|Russian Federation Ministry for Science and Education [14.Y26.31.0005]; Swedish Foundation for Strategic Research (SSF) [10-0026]; PHD DALEN Project [26228RM]; College de France; Slovenian Research Agency program [P1-0044]; ERC [278472]

Available from: 2014-11-24 Created: 2014-11-24 Last updated: 2014-11-28Bibliographically approved

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