Electronic and magnetic properties of quasi-one-dimensional osmium halide OsCl4

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

doi:10.1063/5.0079570

Electronic and magnetic properties of quasi-one-dimensional osmium halide OsCl₄

Journal Article · Mon Jan 10 00:00:00 EST 2022 · Applied Physics Letters

DOI:https://doi.org/10.1063/5.0079570· OSTI ID:1840144

^[1]; ^[1]; Moreo, Adriana ^[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)

Using ab initio density functional theory, we study the electronic and magnetic properties of the van der Waals chain material OsCl₄. In the nonmagnetic state, a strongly anisotropic band structure was observed, in agreement with its anticipated one-dimensional crystal geometry. Based on Wannier functions, we found that the four electrons of the 5d Os atom form a low-spin S = 1 state, with a large crystal field between the d_xz/yz and d_xy orbitals, corresponding to a strong Jahn–Teller distortion (Q₃< 0). As a consequence, the magnetic properties are mainly contributed by the d_xz/yz states. Furthermore, when a Mott gap develops after the introduction of the Hubbard U and Hund coupling J, we found that the staggered spin order is the most likely magnetic state, namely, spins arranged as (↑-↓-↑-↓) with π wavevector along the chain. In addition, the energy differences between various spin states are small, suggesting a weak magnetic exchange coupling along the chain. Overall, our results provide guidance to experimentalists and theorists working on quasi-one-dimensional osmium halides chain materials.

View Accepted Manuscript (DOE)

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

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1840144

Alternate ID(s):: OSTI ID: 1839128

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 2 Vol. 120; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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