Session L13: Ground State Density Functional Theory: Theory Development

2:30 PM–5:18 PM, Tuesday, March 11, 2008
Morial Convention Center - 204

Sponsoring Unit: DCOMP
Chair: Andreas Savin, Université Pierre et Marie Curie

Abstract ID: BAPS.2008.MAR.L13.13

Abstract: L13.00013 : LDA+DMFT Charge self-consistency applied to Yb valence transition

4:54 PM–5:06 PM

Preview Abstract

Authors:

  Erik R. Ylvisaker
    (UC Davis)

  W. E. Pickett
    (UC Davis)

  A. K. McMahan
    (LLNL)

Ytterbium metal, in a pressure range of 0 to 34 GPa, is known to undergo a gradual transition from a $v^2f^{14}$ state to a $v^3f^{13}$ state where $v$ and $f$ represent valence (spd) and f-orbital occupations, respectively. We present, first, conventional LDA+DMFT studies of this transition using both the Hirsch-Fye QMC and Hubbard I atomic solvers. This application of DMFT to the correlated f-orbitals gives reasonable agreement with the experimental transition. However, the neglect of charge self-consistency is questionable for a valence transition where the concentration of valence electrons changes. Therefore we generalize the procedure and compare and contrast LDA+DMFT results (transition pressure, energy and equation of state) with and without charge self-consistency for Yb using the Hubbard I impurity solver.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2008.MAR.L13.13