Magnetic Exchange Couplings from Fermi-Löwdin Orbital Self-Interaction Corrected Density Functional Approximations

ORAL

Abstract

Self-interaction error in density functional theory (DFT) has been well known for a long time, and its consequences on magnetic properties have been discussed in the literature. In this work, we analyze the effect of self-interaction correction in calculated magnetic exchange couplings of molecular magnets using the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method. We show that, for the systems considered, using FLO-SIC correction to DFT significantly improves calculated magnetic exchange couplings.

*This work was supported by the Office of Basic Energy Sciences, US Department of Energy, DE-SC0018331.

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Presenters

  • Rajendra Joshi

    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy

Authors

  • Rajendra Joshi

    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy

  • Kushantha Withanage

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  • Kai Trepte

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  • Koblar Jackson

    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University

  • Juan Peralta

    • Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
    • Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University