Dynamical correlations and screened exchange on the experimental bench: spectral properties of the cobalt pnictide BaCo2As2

Abstract

Understanding the Fermi surface and low-energy excitations of iron or cobalt pnictides is crucial for assessing electronic instabilities such as magnetic or superconducting states. Here, we propose and implement a new approach to compute the low-energy properties of correlated electron materials, taking into account both screened exchange beyond the local density approximation and local dynamical correlations. The scheme allows us to resolve the puzzle of BaCo2As2, for which standard electronic structure techniques predict a ferromagnetic instability not observed in nature.

6 pages, 4 figures + Supplementary material

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Cited by in corpus (9)

• Ab initio dynamical vertex approximation
• Multitier self-consistent $GW$+EDMFT
• Dynamical screening in La2CuO4
• Unified picture for the colossal thermopower compound FeSb${}_2$
• Renormalization of effective interactions in a negative charge-transfer insulator
• On the separability of dynamical and non-local correlations in three dimensions
• Tuning electronic correlations in transition metal pnictides: chemistry beyond the valence count
• Correlation-induced self-doping in intercalated iron-pnictide superconductor Ba2Ti2Fe2As4O
• Influence of the surface symmetry breaking on the magnetism, collapsing and three dimensional dispersion of Co pnictides ACo2As2 (A=Ba, Sr, Ca)