Theoretical study of the crystal and electronic properties of
- 4 February 2022
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 105 (8), 085107
- https://doi.org/10.1103/physrevb.105.085107
Abstract
The material , with a two-dimensional Ru honeycomb sublattice, has attracted considerable attention because it may be a realization of the Kitaev quantum spin liquid. Recently, a new honeycomb material, , was prepared under moderately high pressure, and it is stable under ambient conditions. However, different from was reported to be a paramagnetic metal without long-range magnetic order down to 0.35 K. Here, the structural and electronic properties of the quasi-two-dimensional are theoretically studied. First, based on first-principles density functional theory calculations, the ABC stacking honeycomb-layer (No. 148) structure is found to be the most likely stacking order for along the axis. Furthermore, both and are dynamically stable because no imaginary frequency modes were obtained in the phononic dispersion spectrum without Hubbard . Moreover, the different physical behavior of compared to can be understood naturally. The strong hybridization between Ru and I orbitals decreases the “effective” atomic Hubbard repulsion, leading the electrons of to be less localized than in . As a consequence, the effective electronic correlation is reduced from Cl to I, leading to the metallic nature of . Based on the ( eV) plus spin-orbital coupling, we obtained a spin-orbit Mott insulating behavior for and, with the same procedure, a metallic behavior for , in good agreement with experimental results. Furthermore, when introducing large (unrealistic) eV, the spin-orbit Mott gap opens in as well, supporting the physical picture we are proposing. Our results provide guidance to experimentalists and theorists working on two-dimensional transition metal tri-iodide layered materials.
Funding Information
- U.S. Department of Energy
- Basic Energy Sciences
This publication has 91 references indexed in Scilit:
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-PuThe Journal of Chemical Physics, 2010
- Recent ARPES experiments on quasi-1D bulk materials and artificial structuresJournal of Physics: Condensed Matter, 2008
- NovelMott State Induced by Relativistic Spin-Orbit Coupling inPhysical Review Letters, 2008
- Anyons in an exactly solved model and beyondAnnals of Physics, 2006
- Complexity in Strongly Correlated Electronic SystemsScience, 2005
- Orbital Physics in Transition-Metal OxidesScience, 2000
- Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U studyPhysical Review B, 1998
- Electronic properties of the narrow-band material α-Physical Review B, 1996
- Projector augmented-wave methodPhysical Review B, 1994
- Possible highT c superconductivity in the Ba?La?Cu?O systemZeitschrift für Physik B Condensed Matter, 1986