Session N23: Focus Session: MAG.THY III: Oxides and Phase Transitions

8:00 AM–10:48 AM, Wednesday, March 15, 2006
Baltimore Convention Center - 320

Sponsoring Units: GMAG DMP DCOMP
Chair: Bruce Harmon, Ames Laboratory

Abstract ID: BAPS.2006.MAR.N23.9

Abstract: N23.00009 : Electronic structure and excitation spectra of transition metal monoxides investigated via orbital-dependent functionals

10:00 AM–10:12 AM

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Authors:

  J. Ashley Alford
  Oscar D. Restrepo
  Adolfo G. Eguiluz
    (Oak Ridge National Laboratory/Univ. of Tennessee)

  Thomas C. Schulthess
    (Oak Ridge National Laboratory)

We are investigating the electronic structure of strongly correlated 3d transition metal monoxides with two orbital dependent functionals, the self-interaction corrected local spin-density method (SIC-LSD) as well as the LDA+U method. Both functionals are known to reproduce the antiferromagnetic insulating ground state of, for example, CoO and NiO. We perform a detailed comparison of magnetic moments, exchange, and electronic structure calculated with the two methods. In addition, we study the interplay between the electronic structure and the electron-hole excitations in both the insulating and the metallic phases. Our results are compared with available experimental data.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.N23.9