Trimeron-phonon coupling in magnetite

作     者：Przemysław Piekarz Dominik Legut Edoardo Baldini Carina A. Belvin Tomasz Kołodziej Wojciech Tabiś Andrzej Kozłowski Zbigniew Kakol Zbigniew Tarnawski José Lorenzana Nuh Gedik Andrzej M. Oleś Jürgen M. Honig Krzysztof Parlinski 

作者机构：Institute of Nuclear Physics Polish Academy of Sciences Radzikowskiego 152 31-342 Kraków Poland IT4Innovations VSB-Technical University of Ostrava 17.listopadu 2172/15 708 00 Ostrava-Poruba Czech Republic Department of Physics Massachusetts Institute of Technology Cambridge Massachusetts 02139 USA SOLARIS National Synchrotron Radiation Centre Czerwone Maki 98 30-392 Kraków Poland AGH University of Science and Technology Faculty of Physics and Applied Computer Science 30-059 Kraków Poland La Sapienza University 00-185 Rome Italy Institute of Theoretical Physics Jagiellonian University Profesora Stanisława Łojasiewicza 11 30-348 Kraków Poland Max Planck Institute for Solid State Research Heisenbergstrasse 1 70569 Stuttgart Germany Department of Chemistry Purdue University West Lafayette Indiana 47907-2084 USA 

出 版 物：《Physical Review B》 (Phys. Rev. B)

年 卷 期：2021年第103卷第10期

页      面：104303-104303页

核心收录：

基　　金：U.S. Department of Energy, USDOE Alexander von Humboldt-Stiftung, AvH Narodowe Centrum Nauki, NCN, (2016/23/B/ST3/00839, 2017/25/B/ST3/02586) Narodowe Centrum Nauki, NCN Narodowa Agencja Wymiany Akademickiej, NAWA, (PPN/PPO/2019/1/00014/U/0001) Narodowa Agencja Wymiany Akademickiej, NAWA Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, SNF, (P400P2-183842, P2ELP2-172290, 172290) Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, SNF National Science Foundation, NSF, (1122374, 1745302) National Science Foundation, NSF Ministerstvo Školství, Mládeže a Tělovýchovy, MŠMT, (8X20050, CZ - LM2018140) Ministerstvo Školství, Mládeže a Tělovýchovy, MŠMT Gordon and Betty Moore Foundation, GBMF, (GBMF9459) Gordon and Betty Moore Foundation, GBMF BES DMSE, (DE-FG02-08ER46521) European Regional Development Fund, ERDF, (02.1.01/0.0/0.0/16013/0001791) European Regional Development Fund, ERDF 

主　　题：Charge density waves Lattice dynamics Phase transitions Phonons Polarons Crystal structures Ferrimagnets Strongly correlated systems Chern-Simons gauge theory Density functional theory 

摘      要：Using density functional theory, we study the lattice dynamical properties of magnetite (Fe3O4) in the high-temperature cubic and low-temperature monoclinic phases. The calculated phonon dispersion curves and density of states are compared with the available experimental data obtained by inelastic neutron, inelastic x-ray, and nuclear inelastic scattering. We find a very good agreement between the theoretical and experimental results for the monoclinic Cc structure revealing the strong coupling between the charge-orbital (trimeron) order and specific phonon modes. For the cubic phase, clear discrepancies arise due to fluctuation effects, which are not included in the calculation method. Despite this shortcoming, we argue that the main spectral features can be understood assuming that the strong trimeron-phonon coupling is extended above the Verwey transition, with lattice dynamics influenced by the short-range order instead of the average cubic structure. Our results indicate the validity of trimerons (and trimeron-phonon coupling) to explain the physics of magnetite much beyond their original formulation.