Pressure dependence of dynamically screened Coulomb interactions in NiO: Effective Hubbard, Hund, intershell and intersite components

Abstract

In this work, we report the pressure dependence of the effective Coulomb interaction parameters (Hubbard U) in paramagnetic NiO within the constrained random phase approximation (cRPA). We consider five different low energy models starting from the most expensive one that treats both Ni-d and O-p states as correlated orbitals (dp-dp model) to the smallest possible two-orbital model comprising the eg states only (eg-eg model). We find that in all the considered models, the bare interactions are not very sensitive to the compression. However the partially screened interaction parameters show an almost linear increment as a function of compression, resulting from the substantial weakening of screening effects upon compression. This counterintuitive trend is explained from the specific characteristic changes of the basic electronic structure of this system. We further calculate the nearest neighbor inter-site d-d interaction terms which also show substantial enhancement due to compression. Our results for both the experimental and highly compressed structures reveal that the frequency dependence of the partially screened interactions can not be ignored in a realistic modeling of NiO. We also find that the computed interaction parameters for the antiferromagnetic NiO are almost identical to their paramagnetic counter parts.

References in corpus (23)

• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Screened Coulomb interaction in the maximally localized Wannier basis
• Magnetic Moment Collapse-Driven Mott Transition in MnO
• The f-electron challenge: localized and itinerant states in lanthanide oxides united by GW@LDA+U
• Screening and Non-local Correlations in the Extended Hubbard Model from Self-Consistent Combined GW and Dynamical Mean Field Theory
• NiO: Correlated Bandstructure of a Charge-Transfer Insulator
• Double Counting in LDA+DMFT - The Example of NiO
• Revisiting the valence-band and core-level photoemission spectra of NiO
• LDA+DMFT computation of the electronic spectrum of NiO
• Spectral Properties of Correlated Materials: Local Vertex and Non-Local Two-Particle Correlations from Combined GW and Dynamical Mean Field Theory
• Extended dynamical mean-field study of the Hubbard model with long range interactions
• Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• Electronic entanglement in late transition metal oxides
• Spin wave dispersion based on the quasiparticle self-consistent $GW$ method: NiO, MnO and $\alpha$-MnAs
• Dynamical Screening Effects in Correlated Electron Materials -- A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: "GW+DMFT"
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Realistic many-body models for Manganese Monoxide under pressure
• Electronic structure and effects of dynamical electron correlation in ferromagnetic bcc-Fe, fcc-Ni and antiferromagnetic NiO
• Consistent LDA'+DMFT -- an unambiguous way to avoid double counting problem: NiO test
• Effective Coulomb interactions in solids under pressure
• Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels and frequency dependence
• Convergence of quasiparticle self-consistent GW calculations of transition metal monoxides

Cited by in corpus (18)

• Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
• Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
• Renormalization of effective interactions in a negative charge-transfer insulator
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory
• Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
• Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
• Comparative study of DFT+$U$ functionals for non-collinear magnetism
• Quantification of Coulomb Interactions in layered Lithium and Sodium Battery Cathode Materials
• Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides
• Comparative analysis of methods for calculating Hubbard parameters using cRPA
• The $S=1$ dimer system K${}_2$Ni(MoO${}_4$)${}_2$: a candidate for magnon Bose-Einstein condensation
• Competing magnetic fluctuations and orders in a multiorbital model of doped SrCo${}_2$As${}_2$
• Phase transitions of correlated systems from graph neural networks with quantum embedding techniques
• Intershell Interactions in Correlated Materials: A Slave Rotor Approach
• Coexistence of static and dynamic local magnetic fields in an S = 3/2 honeycomb lattice antiferromagnet Co2Te3O8
• Quasi-Two-Dimensional Quantum Antiferromagnetism in the Distorted Honeycomb Compound KCuIn(PO4)2
• Controlling spontaneous emission via electronic correlations in transparent metals