First-principles study of the electronic structure of NiS and NiO

ORAL

Abstract

First-principles calculations of the electronic structure of NiS and NiO are performed. The exchange-correlation schemes of GGA, DFT+U and hybrid functional have been applied. The resulting band structures for each scheme are compared and analyzed to assess the reliability of the GGA, DFT+U, and hybrid functional.

*supported by the U.S. DOE, Office of BES, under No. DE-SC0002062.

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Authors

  • Joaquin Noyola

    • University of Texas at Arlington

  • Meng Tao

    • University of Texas at Arlington

  • Qiming Zhang

    • University of Texas at Arlington