Electronic entanglement in late transition metal oxides.
TLDR
This work presents a study of the entanglement in the electronic structure of the late transition metal monoxides--MnO, FeO, CoO, and NiO--obtained by means of density-functional theory in the local density approximation combined with dynamical mean-field theory.Abstract:
We present a study of the entanglement in the electronic structure of the late transition metal monoxides-MnO, FeO, CoO, and NiO-obtained by means of density-functional theory in the local density ...read more
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Hubbard‐corrected DFT energy functionals: The LDA+U description of correlated systems
TL;DR: In this paper, the authors assess the descriptive capabilities of the Hubbard-rooted LDA+U method and clarify the conditions under which it can be expected to be most predictive.
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HLE17: An Improved Local Exchange-Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies
Pragya Verma,Donald G. Truhlar +1 more
TL;DR: In this article, a meta-generalized gradient approximation (meta-GGA) was proposed to obtain accurate semiconductor band gaps and molecular excitation energies using the DFT+U method.
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Coulomb correlations in 4d and 5d oxides from first principles-or how spin-orbit materials choose their effective orbital degeneracies.
TL;DR: In this article, the effect of spin-orbital degeneracy on the Coulomb correlations of iridate and rhodate was investigated in terms of effective spin-orbit degeneracy.
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Analytical investigation of singularities in two-particle irreducible vertex functions of the Hubbard atom
TL;DR: In this paper, the authors present analytical expressions for all irreducible vertex functions of a simple, yet prototypical, correlated model, the single-orbital Hubbard atom, which gives highly relevant insights into the energy dependence of these functions.
References
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