Theoretical study of the crystal and electronic properties of α-RuI3

Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana; Dagotto, Elbio

doi:10.1103/physrevb.105.085107

Title: Theoretical study of the crystal and electronic properties of α - RuI 3

Journal Article · Fri Feb 04 00:00:00 EST 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.105.085107· OSTI ID:1870232

^[1];

^[2]; Dagotto, Elbio ^[2]

Univ. of Tennessee, Knoxville, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The material α-RuCl₃, 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, α-RuCl₃, was prepared under moderately high pressure, and it is stable under ambient conditions. However, different from α-RuCl₃, α-RuI₃ 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 α-RuI₃ are theoretically studied. First, based on first-principles density functional theory calculations, the ABC stacking honeycomb-layer R$$\bar{3}$$ (No. 148) structure is found to be the most likely stacking order for α-RuI₃ along the c axis. Furthermore, both R$$\bar{3}$$ and P$$\bar{3}$$1c are dynamically stable because no imaginary frequency modes were obtained in the phononic dispersion spectrum without Hubbard U. Moreover, the different physical behavior of α-RuI₃ compared to α-RuCl₃ can be understood naturally. The strong hybridization between Ru 4d and I 5p orbitals decreases the “effective” atomic Hubbard repulsion, leading the electrons of RuI3 to be less localized than in RuCl₃. As a consequence, the effective electronic correlation is reduced from Cl to I, leading to the metallic nature of α-RuI₃. Based on the DFT+U (Ueff=2 eV) plus spin-orbital coupling, we obtained a spin-orbit Mott insulating behavior for α-RuCl₃ and, with the same procedure, a metallic behavior for α-RuI₃, in good agreement with experimental results. Furthermore, when introducing large (unrealistic) U_eff=6 eV, the spin-orbit Mott gap opens in α-RuI₃ 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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1870232

Journal Information:: Physical Review. B, Vol. 105, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Theoretical study of the crystal and electronic properties of α - RuI 3

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