Dynamical cluster approximation within an augmented plane wave framework: Spectral properties of SrVO 3

Hunpyo Lee, Kateryna Foyevtsova, Johannes Ferber, Markus Aichhorn, Harald Olaf Jeschke, Roser Valentí

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Abstract

We present a combination of local-density approximation (LDA) with the dynamical cluster approximation (LDA+DCA) in the framework of the full-potential linear augmented plane wave method, and compare our LDA+DCA results for SrVO 3 to LDA with the dynamical mean-field theory (LDA+DMFT) calculations as well as experimental observations on SrVO 3. We find a qualitative agreement of the momentum resolved spectral function with angle-resolved photoemission spectra (ARPES) and former LDA+DMFT results. As a correction to LDA+DMFT, we observe more pronounced coherent peaks below the Fermi level, as indicated by ARPES experiments. In addition, we resolve the spectral functions in the K 0=(0,0,0) and K 1=(π,π, π) sectors of DCA, where band insulating and metallic phases coexist. Our approach can be applied to correlated compounds where not only local quantum fluctuations but also spatial fluctuations are important.

Original languageEnglish
Article number165103
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number16
DOIs
Publication statusPublished - Apr 3 2012
Externally publishedYes

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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