Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl2 and OsOCl2

Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana; Maier, Thomas A.; Alvarez, Gonzalo; Dagotto, Elbio

doi:10.1103/physrevb.105.174410

Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl2 and OsOCl2

Journal Article · Wed May 11 00:00:00 EDT 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.105.174410· OSTI ID:1871878

^[1]; ^[1]; ^[2]; ^[3]; ^[3]; 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)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The van der Waals oxide dichlorides MOX₂ (M=V, Ta, Nb, Ru, and Os; X=halogen element), with different electronic densities, are attracting considerable attention. Ferroelectricity, spin-singlet formation, and orbital-selective Peierls phases were reported in this family with d¹ or d² electronic configurations, all believed to be caused by the strongly anisotropic electronic orbital degree of freedom. Here, using density functional theory and density matrix renormalization group methods, we investigate the electronic and magnetic properties of RuOCl₂ and OsOCl₂ with d⁴ electronic configurations. Different from a previous study using VOI₂ with d¹ configuration, these systems with 4d4 or 5d4 do not exhibit a ferroelectric instability along the a axis. Due to the fully occupied dxy orbital in RuOCl₂ and OsOCl₂, the Peierls instability distortion disappears along the b axis, leading to an undistorted Immm phase (No. 71). Furthermore, we observe strongly anisotropic electronic and magnetic structures along the a axis. For this reason, the materials of our focus can be regarded as “effective one-dimensional” systems even when they apparently have a dominant two-dimensional lattice geometry. The large crystal-field splitting energy (between dxz/yz and dxy orbitals) and large hopping between nearest-neighbor Ru and Os atoms suppresses the J = 0 singlet state in MOCl₂ (M=Ru or Os) with electronic density n = 4, resulting in a spin-1 system. Moreover, we find staggered antiferromagnetic order with π wave vector along the M-O chain direction (a axis) while the magnetic coupling along the b axis is weak. Based on Wannier functions from first-principles calculations, we calculated the relevant hopping amplitudes and crystal-field splitting energies of the t_2g orbitals for the Os atoms to construct a multiorbital Hubbard model for the M-O chains. Staggered AFM with ↑|-|↓-↑|-|↓ spin structure dominates in our density matrix renormalization group calculations, in agreement with density functional theory calculations. Our results for RuOCl₂ and OsOCl₂ provide guidance to experimentalists and theorists working on this interesting family of oxide dichlorides.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1871878

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 17 Vol. 105; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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