Dynamical cluster approximation within an augmented plane-wave framework: Spectral properties of SrVO${}_3$

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 ${\mathbf{K}}_0=(0,0,0)$ and ${\mathbf{K}}_1=(\pi ,\pi ,\pi )$ 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.

6 pages, 3 figures, accepted in Phys. Rev. B

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