期刊
PHYSICAL REVIEW B
卷 85, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.165103
关键词
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资金
- Deutsche Forschungsgemeinschaft [FOR 1346, SPP 1458]
- Helmholtz Association [HA216/EMMI]
- Austrian Science Fund [F4103]
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 SrVO3 to LDA with the dynamical mean-field theory (LDA + DMFT) calculations as well as experimental observations on SrVO3. 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 = (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.
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