Chemically-informed design principles for controlling spin and charge multipolar order

ORAL

Abstract

There has been significant recent interest in characterizing both ground-state and excited-state properties of matter in terms of the ordering of multipole moments in local atomic spin and charge densities. For example, altermagnetism may be distinguished from conventional antiferromagnetism by a non-vanishing "global" high-order spin multipole. In this work, we present chemical design principles for tuning the strength of high-order multipoles in commonly-encountered crystal field environments. Using a group-theoretic analysis, we identify structural and orbital parameters which maximize or minimize different multipole moments. Our results may inform the design and tuning of a variety of novel functional materials.

*We acknowledge support from the U.S. Department of Energy Office of Science under contract no. DE-AC02-05CH11231 (Molecular Foundry Theory Facility and Materials Project program KC23MP). This research utilized computational resources from the National Energy Research Scientific Computing Center, a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory.

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Presenters

  • Ella Banyas

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley

Authors

  • Ella Banyas

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley

  • Omar A Ashour

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • Dept. of Physics, UC-Berkeley; Materials Sciences Division, LBNL; Kavli Energy NanoSciences Institute at Berkeley
    • University of California, Berkeley and Lawrence Berkeley National Laboratory

  • Sinéad M Griffin

    • Lawrence Berkeley National Laboratory