Incommensurate Spiral Spin Order in CaMn2Bi2 Observed via High-Pressure Neutron Diffraction

Madalynn Marshall; Haozhe Wang; Antonio M. dos Santos; Bianca Haberl; Weiwei Xie

doi:10.1021/acs.inorgchem.3c02379

Incommensurate Spiral Spin Order in CaMn₂Bi₂ Observed via High-Pressure Neutron Diffraction

Madalynn Marshall, Haozhe Wang, Antonio M. dos Santos, Bianca Haberl, Weiwei Xie

Research output: Contribution to journal › Article › peer-review

Abstract

High-pressure neutron diffraction is employed to investigate the magnetic behavior of CaMn₂Bi₂ in extreme conditions. In contrast to antiferromagnetic ordering on Mn atoms reported at ambient pressure, our results reveal that at high pressure, incommensurate spiral spin order emerges due to the interplay between magnetism on the Mn atoms and strong spin-orbit coupling on the Bi atoms: sinusoidal spin order is observed at pressures as high as 7.4 GPa. First-principles calculations with a noncollinear spin orientation demonstrate band crossing behavior near the Fermi level as a result of strong hybridization between the d orbitals of Mn and the p orbitals of Bi atoms. Competing antiferromagnetic order is observed at different temperatures in the partially frustrated lattice. Theoretical models have been developed to investigate spin dynamics. This research provides a unique toolbox for conducting experimental and theoretical magnetic and spin dynamics studies of magnetic quantum materials via high-pressure neutron diffraction.

Original language	English
Pages (from-to)	1736-1744
Number of pages	9
Journal	Inorganic Chemistry
Volume	63
Issue number	4
DOIs	https://doi.org/10.1021/acs.inorgchem.3c02379
State	Published - Jan 29 2024

Funding

The work was primarily supported by the U.S. DOE-BES under Contract DE-SC0023568. H.W. and W.X. are thankful for the computing resource support from Prof. Gabriel Kotliar at the Rutgers University Parallel Computing (RUPC), Center for Materials Theory. A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory.

Funders	Funder number
U.S. DOE-BES	DE-SC0023568
Office of Science
Oak Ridge National Laboratory

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10.1021/acs.inorgchem.3c02379

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abstract = "High-pressure neutron diffraction is employed to investigate the magnetic behavior of CaMn2Bi2 in extreme conditions. In contrast to antiferromagnetic ordering on Mn atoms reported at ambient pressure, our results reveal that at high pressure, incommensurate spiral spin order emerges due to the interplay between magnetism on the Mn atoms and strong spin-orbit coupling on the Bi atoms: sinusoidal spin order is observed at pressures as high as 7.4 GPa. First-principles calculations with a noncollinear spin orientation demonstrate band crossing behavior near the Fermi level as a result of strong hybridization between the d orbitals of Mn and the p orbitals of Bi atoms. Competing antiferromagnetic order is observed at different temperatures in the partially frustrated lattice. Theoretical models have been developed to investigate spin dynamics. This research provides a unique toolbox for conducting experimental and theoretical magnetic and spin dynamics studies of magnetic quantum materials via high-pressure neutron diffraction.",

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AU - Marshall, Madalynn

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AU - Xie, Weiwei

PY - 2024/1/29

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AB - High-pressure neutron diffraction is employed to investigate the magnetic behavior of CaMn2Bi2 in extreme conditions. In contrast to antiferromagnetic ordering on Mn atoms reported at ambient pressure, our results reveal that at high pressure, incommensurate spiral spin order emerges due to the interplay between magnetism on the Mn atoms and strong spin-orbit coupling on the Bi atoms: sinusoidal spin order is observed at pressures as high as 7.4 GPa. First-principles calculations with a noncollinear spin orientation demonstrate band crossing behavior near the Fermi level as a result of strong hybridization between the d orbitals of Mn and the p orbitals of Bi atoms. Competing antiferromagnetic order is observed at different temperatures in the partially frustrated lattice. Theoretical models have been developed to investigate spin dynamics. This research provides a unique toolbox for conducting experimental and theoretical magnetic and spin dynamics studies of magnetic quantum materials via high-pressure neutron diffraction.

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Incommensurate Spiral Spin Order in CaMn₂Bi₂ Observed via High-Pressure Neutron Diffraction

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