Strongly anisotropic electronic and magnetic structures in oxide dichlorides and
Abstract: The van der Waals oxide dichlorides (, Ta, Nb, Ru, and Os; element), with different electronic densities, are attracting considerable attention. Ferroelectricity, spin-singlet formation, and orbital-selective Peierls phases were reported in this family with or 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 and with electronic configurations. Different from a previous study using with configuration, these systems with or do not exhibit a ferroelectric instability along the axis. Due to the fully occupied orbital in and , the Peierls instability distortion disappears along the axis, leading to an undistorted phase (No. 71). Furthermore, we observe strongly anisotropic electronic and magnetic structures along the 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 and orbitals) and large hopping between nearest-neighbor Ru and Os atoms suppresses the singlet state in ( or Os) with electronic density , resulting in a spin-1 system. Moreover, we find staggered antiferromagnetic order with wave vector along the -O chain direction ( axis) while the magnetic coupling along the axis is weak. Based on Wannier functions from first-principles calculations, we calculated the relevant hopping amplitudes and crystal-field splitting energies of the orbitals for the Os atoms to construct a multiorbital Hubbard model for the -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 and provide guidance to experimentalists and theorists working on this interesting family of oxide dichlorides.
Keywords: structures / functional / mrow / msub / http / xmlns / www.w3.org/1998/Math/MathML
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