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 and dxy orbitals, corresponding to a strong Jahn–Teller distortion (). As a consequence, the magnetic properties are mainly contributed by the 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. Our results provide guidance to experimentalists and theorists working on quasi-one-dimensional osmium halides chain materials.
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10 January 2022
Research Article|
January 10 2022
Electronic and magnetic properties of quasi-one-dimensional osmium halide OsCl4
Special Collection:
One-Dimensional van der Waals Materials
Yang Zhang
;
Yang Zhang
a)
1
Department of Physics and Astronomy, University of Tennessee
, Knoxville, Tennessee 37996, USA
a)Author to whom correspondence should be addressed: [email protected]
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Ling-Fang Lin
;
Ling-Fang Lin
1
Department of Physics and Astronomy, University of Tennessee
, Knoxville, Tennessee 37996, USA
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Adriana Moreo;
Adriana Moreo
1
Department of Physics and Astronomy, University of Tennessee
, Knoxville, Tennessee 37996, USA
2
Materials Science and Technology Division, Oak Ridge National Laboratory
, Oak Ridge, Tennessee 37831, USA
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Elbio Dagotto
Elbio Dagotto
1
Department of Physics and Astronomy, University of Tennessee
, Knoxville, Tennessee 37996, USA
2
Materials Science and Technology Division, Oak Ridge National Laboratory
, Oak Ridge, Tennessee 37831, USA
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Yang Zhang
1,a)
Ling-Fang Lin
1
Adriana Moreo
1,2
Elbio Dagotto
1,2
1
Department of Physics and Astronomy, University of Tennessee
, Knoxville, Tennessee 37996, USA
2
Materials Science and Technology Division, Oak Ridge National Laboratory
, Oak Ridge, Tennessee 37831, USA
a)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the APL Special Collection on One-Dimensional van der Waals Materials.
Appl. Phys. Lett. 120, 023101 (2022)
Article history
Received:
November 22 2021
Accepted:
December 27 2021
Citation
Yang Zhang, Ling-Fang Lin, Adriana Moreo, Elbio Dagotto; Electronic and magnetic properties of quasi-one-dimensional osmium halide OsCl4. Appl. Phys. Lett. 10 January 2022; 120 (2): 023101. https://doi.org/10.1063/5.0079570
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