Method for calculating the electronic structure of correlated materials from a truly first-principles LDA+U scheme

Abstract

We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained RPA (cRPA). The input is simply the Kohn-Sham eigenfunctions and eigenvalues obtained within the LDA. In our proposed self-consistent LDA+U scheme, we calculate the LDA+U eigenfunctions and eigenvalues and use these to extract U. The updated U is then used in the next iteration to obtain a new set of eigenfunctions and eigenvalues and the iteration is continued until convergence is achieved. The most significant result is that our numerical approach is indeed stable: it is possible to find the effective exchange and correlation interaction matrix in a self-consistent way, resulting in a significant improvement over the LDA results, regarding both the bandgap in NiO and the f-band exchange spin-splitting in Gd, but some discrepancies still remain.

11 pages, 4 figures

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• Quantum Embedding Theory for Strongly-correlated States in Materials
• Dynamical Mean Field Theory of Nickelate Superlattices
• Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
• Subspace representations in ab initio methods for strongly correlated systems
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• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Rare-earth/transition-metal magnets at finite temperature: Self-interaction-corrected relativistic density functional theory in the disordered local moment picture
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• Strength of the Effective Coulomb Interaction at Metal and Insulator Surfaces
• Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
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• Effect of the double-counting functional on the electronic and magnetic properties of half-metallic magnets using the GGA+U method
• Improved Description of Perovskite Oxide Crystal Structure and Electronic Properties using Self-Consistent Hubbard $U$ Corrections from ACBN0
• Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
• A detailed electronic structure study of Vanadium metal by using different beyond-DFT methods
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• Quantification of Coulomb Interactions in layered Lithium and Sodium Battery Cathode Materials
• Doubly screened Coulomb correction approach for strongly correlated systems
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
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• Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds
• Electronic interaction $U_{pp}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO${}_2$ and TiO${}_2$
• A method to derive material-specific spin-bath model descriptions of materials displaying prevalent spin physics