Magnetically driven phonon instability enables the metal–insulator transition in h-FeS

Bansal, Dipanshu; Niedziela, Jennifer L.; Calder, Stuart; Lanigan-Atkins, Tyson L.; Rawl, Ryan; Said, Ayman H.; Abernathy, Douglas L.; Kolesnikov, Alexander I.; Zhou, Haidong; Delaire, Olivier A.

doi:10.1038/s41567-020-0857-1

Title: Magnetically driven phonon instability enables the metal–insulator transition in h-FeS

Journal Article · Mon Apr 13 00:00:00 EDT 2020 · Nature Physics

DOI:https://doi.org/10.1038/s41567-020-0857-1· OSTI ID:1633174

^[1];

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^[2]; Lanigan-Atkins, Tyson L. ^[1]; Rawl, Ryan ^[3]; Said, Ayman H. ^[4];

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^[2]; Zhou, Haidong ^[3];

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Duke Univ., Durham, NC (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)

Hexagonal iron sulfide exhibits a fascinating coexistence of metal–insulator, structural and magnetic transitions, reflecting an intimate interplay of its spin, phonon and charge degrees of freedom. Here, we show how a subtle competition of energetic and entropic free-energy components governs its thermodynamics and the sequence of phase transitions it undergoes upon cooling. By means of comprehensive neutron and X-ray scattering measurements, and supported by first-principles electronic structure simulations, we identify the critical role of the coupling between antiferromagnetic ordering and instabilities of anharmonic phonons in the metallic phase in driving the metal–insulator transition. The antiferromagnetic ordering enables the emergence of two zone-boundary soft phonons, whose coupling to a zone-centre mode drives the lattice distortion opening the electronic bandgap. Simultaneously, spin–lattice coupling opens a gap in the magnon spectrum that controls the entropy component of the metal–insulator transition free energy. These results reveal the importance of spin–phonon coupling to tune anharmonic effects, thus opening new avenues to design novel technologically important materials harbouring the metal–insulator transition and magnetoelectric behaviours.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Duke Univ., Durham, NC (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

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

Grant/Contract Number:: AC05-00OR22725; SC0016166; AC02-06CH11357; AC02-05CH11231; SC0019978

OSTI ID:: 1633174

Alternate ID(s):: OSTI ID: 1638181; OSTI ID: 1660951

Journal Information:: Nature Physics, Vol. 16, Issue 6; ISSN 1745-2473

Publisher:: Nature Publishing Group (NPG)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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