Journal
PHYSICAL REVIEW B
Volume 103, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.103.104303
Keywords
-
Funding
- ERDF in the IT4Innovations National Supercomputing Center - Path to Exascale project within the OPRDE [CZ. 02.1.01/0.0/0.0/16013/0001791]
- Narodowe Centrum Nauki (NCN, Poland) [2017/25/B/ST3/02586, 2016/23/B/ST3/00839]
- Alexander von Humboldt Foundation Fellowship (Humboldt-Forschungspreis)
- Polish National Agency for Academic Exchange [PPN/PPO/2019/1/00014/U/0001]
- U.S. Department of Energy, BES DMSE [DE-FG02-08ER46521]
- Gordon and Betty Moore Foundation's EPiQS Initiative [GBMF9459]
- Swiss National Science Foundation [P2ELP2-172290, P400P2-183842]
- National Science Foundation [1745302]
- Ministry of Education, Youth, and Sports of the Czech Republic [e-INFRA CZ - LM2018140, 8X20050]
- U.S. Department of Energy (DOE) [DE-FG02-08ER46521] Funding Source: U.S. Department of Energy (DOE)
- Swiss National Science Foundation (SNF) [P2ELP2_172290, P400P2_183842] Funding Source: Swiss National Science Foundation (SNF)
Ask authors/readers for more resources
The study shows good agreement between theoretical and experimental results in the monoclinic phase, while clear discrepancies arise in the cubic phase due to fluctuation effects. This indicates the validity of trimerons and trimeron-phonon coupling theory beyond their original formulation for explaining the physics of magnetite.
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available