Session U41: Dielectrics: Response Properties

8:00 AM–11:00 AM, Thursday, March 16, 2006
Baltimore Convention Center - 344

Sponsoring Unit: DCMP
Chair: Serge M. Nakhmanson, Rutgers University

Abstract ID: BAPS.2006.MAR.U41.8

Abstract: U41.00008 : Self-consistent linear density response within the LDA+U method: Application to transition-metal oxides(*)

9:24 AM–9:36 AM

Preview Abstract

Authors:

  A. G. Eguiluz(1)
  O. D. Restrepo(1)
    ((University of Tennessee and CMSD, ORNL (2)))

  J. Kunes
  W. E. Pickett (3)
    ((University of California, Davis))

We formulate a scheme to calculate self-consistently the dynamical linear density-response function based on correlated LDA+U theory. The orbital dependent V$_{U}$ term in the Kohn- Sham potential, leads to an additional self-consistent condition in the density fluctuations. The end result is a density response function which includes electron-hole interactions (that is, it goes beyond the random-phase approximation). We assess the performance of our scheme by calculating the electron-hole excitation spectrum of prototype transition metal oxides for arbitrary momentum transfers. (*) DOE-CMSN PCSCS collaboration. (1) Supported by NSF ITR-DMR 0219332. (2) Managed by UT-Battelle for the U.S. DOE under contract DE- AC05-00OR22725. (3) Supported by DOE Grant DE-FG03-01ER45876

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2006.MAR.U41.8