Self-Interaction Error free Magnetic Exchange Couplings: LSDA vs PBE vs SCAN.

POSTER

Abstract

We analyze the effect of self-interaction error removal from density functional theory on magnetic exchange couplings using Fermi-Lowdin orbital self-interaction correction (FLOSIC) methodology. We compare self-interaction corrected LSDA, PBE, and SCAN exchange couplings to the respective uncorrected ones and to
more accurate quantum chemistry calculations and experiments. In addition, we discuss the effect of spin projection on magnetic exchange couplings.

*We acknowledge the financial support from U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under award #DE-SC0001330.

Presenters

  • Rajendra Joshi

    • Department of Physics, Central Michigan University
    • Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI, 48858

Authors

  • Rajendra Joshi

    • Department of Physics, Central Michigan University
    • Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI, 48858

  • Koblar Alan Jackson

    • Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI, 48858
    • Physics, Central Michigan University

  • Juan Ernesto Peralta

    • Department of Physics and Science of Advanced Materials, Central Michigan University, Mt. Pleasant, MI, 48858