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Dynamical screening in correlated electron materials.

Philipp Werner1, Andrew J Millis

  • 1Theoretische Physik, ETH Zurich, 8093 Zürich, Switzerland.

Physical Review Letters
|May 21, 2010
PubMed
Summary
This summary is machine-generated.

We developed a new method to include dynamic screening in dynamical mean-field theory calculations for correlated materials. This approach impacts phase boundaries and spectral functions, requiring reevaluation of how interaction energies are extracted from experimental data.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Physics

Background:

  • Dynamical mean-field approximation (DMFT) is crucial for understanding correlated electron systems.
  • Accurate treatment of electron-electron interactions, particularly screening effects, is essential for predictive power.
  • Previous studies on materials like Gd, Ni, and SrVO(3) highlight the importance of frequency-dependent interactions.

Purpose of the Study:

  • To introduce an efficient method for incorporating dynamically screened interactions into single-site DMFT.
  • To investigate the impact of dynamical screening on the electronic properties of correlated materials.
  • To re-examine the interpretation of experimental spectra for extracting interaction parameters.

Main Methods:

  • Development of an efficient computational method for integrating dynamical screening into DMFT.
  • Application of the method to model systems and specific materials (Gd, Ni, SrVO(3)).
  • Analysis of spectral functions, phase boundaries, and quasiparticle weights.

Main Results:

  • Dynamical screening significantly alters the metal-insulator phase boundary.
  • The spectral function near the Mott-Hubbard gap edge is modified by dynamical screening.
  • Quasiparticle weights are renormalized, and a multipeak spectral function with shakeoff bands is observed.
  • The energy separation of these bands does not directly correspond to screened or unscreened interaction energies.

Conclusions:

  • The developed method provides an accurate way to include dynamical screening in DMFT.
  • Dynamical screening plays a critical role in determining the electronic and magnetic properties of correlated materials.
  • Current methods for extracting Hubbard U from photoemission and inverse photoemission spectra may require revision due to the complex nature of screened interactions.