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Theoretical study of the crystal and electronic properties of αRuI3

, Ling-Fang Lin, Adriana Moreo, Elbio Dagotto
Published: 4 February 2022

Abstract: The material αRuCl3, 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, αRuI3, was prepared under moderately high pressure, and it is stable under ambient conditions. However, different from αRuCl3, αRuI3 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 αRuI3 are theoretically studied. First, based on first-principles density functional theory calculations, the ABC stacking honeycomb-layer R3¯ (No. 148) structure is found to be the most likely stacking order for αRuI3 along the c axis. Furthermore, both R3¯ and P3¯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 αRuI3 compared to αRuCl3 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 αRuI3. Based on the DFT+U (Ueff=2 eV) plus spin-orbital coupling, we obtained a spin-orbit Mott insulating behavior for αRuCl3 and, with the same procedure, a metallic behavior for αRuI3, in good agreement with experimental results. Furthermore, when introducing large (unrealistic) Ueff=6 eV, the spin-orbit Mott gap opens in αRuI3 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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