Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102014
Title: Correlation strength, Lifshitz transition, and the emergence of a two-dimensional to three-dimensional crossover in FeSe under pressure
Authors: Skornyakov, S. L.
Anisimov, V. I.
Vollhardt, D.
Leonov, I.
Issue Date: 2018
Publisher: American Physical Society
Citation: Correlation strength, Lifshitz transition, and the emergence of a two-dimensional to three-dimensional crossover in FeSe under pressure / S. L. Skornyakov, V. I. Anisimov, D. Vollhardt, et al. — DOI 10.1103/PhysRevB.97.115165 // Physical Review B. — 2018. — Vol. 97. — Iss. 11. — 115165.
Abstract: We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical mean-field theory method (DFT+DMFT). In particular, we perform a structural optimization and compute the evolution of the lattice parameters (volume, c/a ratio, and the internal z position of Se) and the electronic structure of the tetragonal (space group P4/nmm) unit cell of paramagnetic FeSe. Our results for the lattice parameters obtained by structural optimization using DFT+DMFT are in good quantitative agreement with experiment, implying a crucial importance of electron correlations in determining the correct lattice properties of FeSe. Most importantly, upon compression to 10 GPa our results reveal a topological change in the Fermi surface (Lifshitz transition) which is accompanied by a two- to three-dimensional crossover and a small reduction of the quasiparticle mass renormalization compared to ambient pressure. The behavior of the momentum-resolved magnetic susceptibility χ(q) shows no topological changes of magnetic correlations under pressure but demonstrates a reduction of the degree of the in-plane (π,π) stripe-type nesting. Our results for the electronic structure and lattice parameters of FeSe are in good qualitative agreement with recent experiments on its isoelectronic counterpart FeSe1-xSx. © 2018 American Physical Society.
Keywords: DENSITY FUNCTIONAL THEORY
ELECTRONIC STRUCTURE
IRON COMPOUNDS
LATTICE CONSTANTS
MAGNETIC SUSCEPTIBILITY
MEAN FIELD THEORY
SELENIUM COMPOUNDS
STRUCTURAL OPTIMIZATION
TOPOLOGY
CORRELATION STRENGTH
DIMENSIONAL CROSSOVER
DYNAMICAL MEAN-FIELD THEORY
LIFSHITZ TRANSITION
MAGNETIC CORRELATION
MASS RENORMALIZATIONS
QUANTITATIVE AGREEMENT
SPECTRAL PROPERTIES
LATTICE THEORY
URI: http://hdl.handle.net/10995/102014
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85044850065
PURE ID: 7026938
244a3a93-1d42-46e4-89cb-96c9468f842c
ISSN: 24699950
DOI: 10.1103/PhysRevB.97.115165
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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