Session D13: Focus Session: Electronic Structures of Transition-Metal Oxides

2:30 PM–5:06 PM, Monday, March 5, 2007
Colorado Convention Center - Korbel 4C

Sponsoring Units: DMP GMAG
Chair: Silke Biermann, Centre de Physique Theorique, Ecole Polytechnique

Abstract ID: BAPS.2007.MAR.D13.4

Abstract: D13.00004 : Evolution of MnO under Pressure from Dynamical Mean Field Theory

3:30 PM–3:42 PM

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Authors:

  Warren E. Pickett
    (UC Davis)

  Kwan-woo Lee
    (UC Davis)

  Richard T. Scalettar
    (UC Davis)

  Jan Kune\v{s}
    (Univ. of Augsburg)

  A.V. Lukoyanov
    (Ural State Tech. Univ., Yekaterinburg)

  V.I. Anisimov
    (Inst. of Metal Physics, Yekaterinburg)

Late transition metal oxides qualify as so called charge-transfer insulators whose description requires that the simple Hubbard interaction within the $3d$ orbitals has to be augmented by mixing with the ligand $2p$ states. MnO is a relatively simple realization (at ambient pressure) of such a system. Its pressure evolution at room temperature exhibits structural (B1--B8), magnetic (high spin -- low spin) and electronic (insulator -- metal) transitions, and correlated band theories$^1$ predict a S=5/2 to S=1/2 moment collapse. We report All-Electron + DMFT high-spin to low-spin or insulator to metal transitions, and a study of the paramagnetic fcc phase as volume is reduced, focusing on the behavior of the local magnetic moment and the metal-insulator transition. We also present single-particle excitation spectra that illuminate the character of the evolution.\\ $^1$D. Kasinathan et al., Phys. Rev. B {\bf 74}, 195110 (2006)

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2007.MAR.D13.4