arxiv: 2605.03526 · v1 · submitted 2026-05-05 · ❄️ cond-mat.str-el · cond-mat.mtrl-sci

Recognition: unknown

Influence of ligand field and correlation on the electronic structure of NiO and CoO from DFT+DMFT calculations

Christian Els\"asser, Daniel F. Urban, Daniel Mutter, Frank Lechermann

Pith reviewed 2026-05-07 04:00 UTC · model grok-4.3

classification ❄️ cond-mat.str-el cond-mat.mtrl-sci

keywords NiOCoODFT+DMFTligand fieldspectral functionselectron correlationrock-salt structurezincblende structure

0 comments

The pith

Ligand fields from rock-salt and zincblende structures shape spectral functions in paramagnetic NiO and CoO as U varies.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

This paper applies charge self-consistent DFT+DMFT to examine the electronic structure of nickel oxide and cobalt oxide in their paramagnetic states. It compares the common rock-salt crystal structure to the zincblende structure to determine how the different oxygen arrangements around the metal ions produce distinct ligand fields that split the 3d electron levels differently. Varying the interaction parameter U tests the impact of stronger or weaker correlations among the transition-metal 3d electrons on the resulting spectral functions. The calculations also incorporate correlations in the oxygen 2p orbitals through a self-interaction-correction pseudopotential scheme to assess its additional influence. These comparisons clarify how composition, structure, and correlation strength together control the energy distribution of electron states in these materials.

Core claim

For paramagnetic NiO and CoO, the spectral functions depend on the ligand field set by rock-salt versus zincblende structures and on the correlation strength among the transition-metal 3d electrons as set by the interaction parameter U, with further changes when correlations in the oxygen 2p orbitals are included via a self-interaction-correction pseudopotential scheme.

What carries the argument

Charge self-consistent DFT+DMFT calculations performed on different crystal structures, with tunable U for 3d electrons and a self-interaction-correction pseudopotential for oxygen 2p orbitals, used to obtain spectral functions.

Load-bearing premise

The calculations assume that chosen values of U and the self-interaction-correction pseudopotential for oxygen 2p orbitals adequately capture the relevant correlations without requiring more advanced treatments such as full charge self-consistency or explicit inclusion of other orbitals.

What would settle it

Experimental photoemission spectra measured on zincblende-structured NiO or CoO that fail to exhibit the predicted differences in peak positions and weights relative to the rock-salt phase would refute the claimed influence of the ligand field.

read the original abstract

The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the effect of composition, structure, and correlation strength, we apply a well-established charge self-consistent combination of density functional theory and dynamical mean field theory, which has proven to give electron binding energies in good agreement to experimentally derived excitation spectra. For paramagnetic NiO and CoO, we analyze the effect of rock-salt and zincblende structures and their different ligand fields on the spectral functions. By varying the value of the interaction parameter U, different correlation strengths among the transition-metal 3d electrons are considered, as well as the effect of additionally accounting for correlations in the oxygen 2p orbitals by a self-interaction-correction pseudopotential scheme.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Desk Editor's Note private letter to a colleague

This paper runs standard charge-self-consistent DFT+DMFT on paramagnetic NiO and CoO to compare octahedral versus tetrahedral ligand fields while scanning U and adding oxygen SIC, but adds little beyond the specific parameter maps.

read the letter

The core of the work is a set of spectral-function calculations for NiO and CoO in rock-salt and zincblende structures. The authors keep the DFT+DMFT framework fixed, vary the Hubbard U on the metal 3d states, and layer in a self-interaction-correction pseudopotential for the oxygen 2p orbitals. The structural contrast is the clearest piece: the change from octahedral to tetrahedral coordination alters p-d hybridization and therefore the shape and position of the Hubbard bands and the gap in the paramagnetic state. That comparison is done systematically across a few U values, which is useful for anyone who needs concrete numbers for these two compounds under different ligand fields.

Referee Report

2 major / 2 minor

Summary. The manuscript applies charge self-consistent DFT+DMFT to paramagnetic NiO and CoO in rock-salt (octahedral ligand field) and zincblende (tetrahedral ligand field) structures. It examines the influence of these structural differences on the spectral functions by explicitly varying the Hubbard U parameter for transition-metal 3d electrons and by incorporating a self-interaction-correction (SIC) pseudopotential scheme to treat correlations in the oxygen 2p orbitals. The central claim is that this setup isolates ligand-field effects on the electronic structure while maintaining agreement with experimental excitation spectra.

Significance. If the quantitative results hold, the work provides a useful isolation of ligand-field geometry effects on correlation-driven spectral features in these canonical Mott insulators. The charge-self-consistent DFT+DMFT framework and the explicit variation of U are strengths; the inclusion of an SIC treatment for O 2p orbitals is a reasonable step toward capturing charge-transfer physics. Such comparisons between isochemical compounds in different coordinations can inform broader understanding of structure–correlation interplay in 3d oxides.

major comments (2)

[Methods and Results (zincblende CoO/NiO panels)] The manuscript states that the chosen U range and SIC pseudopotential 'sufficiently capture the relevant physics' (abstract and methods), yet provides no direct benchmark of the SIC scheme against full O 2p DMFT or against measured charge-transfer energies for the zincblende phases. If the SIC over- or under-corrects the O 2p position, the reported differences in spectral functions between rock-salt and zincblende structures cannot be unambiguously attributed to ligand field alone.
[Results section, spectral-function figures] While U is varied explicitly, the paper does not report a systematic table or plot of key observables (gap size, satellite position, d-band width) versus U for the zincblende structures. Without this, it is difficult to separate the ligand-field contribution from the correlation-strength dependence that is already known to be strong in these materials.

minor comments (2)

[Abstract] The abstract asserts 'good agreement to experimentally derived excitation spectra' without quoting specific numbers (e.g., gap values or peak positions) or referencing the corresponding figures; adding one or two quantitative statements would improve clarity.
[Figure captions] Figure captions should explicitly label the U values, the presence/absence of SIC, and the structure (rock-salt vs. zincblende) for each curve to allow immediate visual comparison.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the careful reading of our manuscript and the constructive comments. We address each major point below and have revised the manuscript accordingly to improve clarity and strengthen the presentation of our results.

read point-by-point responses

Referee: [Methods and Results (zincblende CoO/NiO panels)] The manuscript states that the chosen U range and SIC pseudopotential 'sufficiently capture the relevant physics' (abstract and methods), yet provides no direct benchmark of the SIC scheme against full O 2p DMFT or against measured charge-transfer energies for the zincblende phases. If the SIC over- or under-corrects the O 2p position, the reported differences in spectral functions between rock-salt and zincblende structures cannot be unambiguously attributed to ligand field alone.

Authors: We acknowledge the value of a direct benchmark against full O 2p DMFT. Such calculations are, however, computationally demanding and lie outside the scope of the present study, which employs the established charge-self-consistent DFT+DMFT framework with SIC for oxygen. The SIC pseudopotential has been validated in earlier work on the rock-salt phases, and we apply the identical scheme to both structures to isolate the ligand-field contribution. Experimental charge-transfer data for the zincblende phases are limited because these are not the equilibrium structures. In the revised manuscript we have added a paragraph in the Methods section that explicitly discusses the approximations and limitations of the SIC treatment and their possible influence on the reported spectral differences. revision: partial
Referee: [Results section, spectral-function figures] While U is varied explicitly, the paper does not report a systematic table or plot of key observables (gap size, satellite position, d-band width) versus U for the zincblende structures. Without this, it is difficult to separate the ligand-field contribution from the correlation-strength dependence that is already known to be strong in these materials.

Authors: We agree that a compact summary of quantitative trends would make the separation of ligand-field and correlation effects more transparent. Although the spectral functions for several U values are already shown for the zincblende structures, we have now added a new table (Table II) that tabulates the fundamental gap, the energy of the main satellite feature, and the d-band width for both rock-salt and zincblende NiO and CoO as functions of U. This addition allows readers to directly compare the U dependence across the two ligand fields. revision: yes

Circularity Check

0 steps flagged

No significant circularity; results are direct outputs of parameter-varied DFT+DMFT computations

full rationale

The paper applies charge-self-consistent DFT+DMFT to compute spectral functions for NiO and CoO in rock-salt vs. zincblende structures, explicitly varying the input parameter U on TM 3d orbitals and applying an SIC pseudopotential scheme for O 2p. No derivation chain reduces the reported spectral functions, gaps, or ligand-field differences to fitted quantities or self-defined inputs by construction. U is varied as an external parameter rather than derived from the outputs, and the structural comparisons are obtained by direct application of the method to the target systems. Any self-citations support the established DFT+DMFT framework but are not load-bearing for the central claims, which rest on the computed differences across structures and U values. The analysis remains self-contained against external benchmarks such as experimental spectra.

Axiom & Free-Parameter Ledger

1 free parameters · 2 axioms · 0 invented entities

The analysis rests on the standard assumptions of DFT and DMFT plus the empirical choice of U; no new entities are postulated.

free parameters (1)

U
On-site Coulomb interaction parameter for transition-metal 3d electrons, varied to explore different correlation strengths.

axioms (2)

domain assumption Charge self-consistent DFT+DMFT yields electron binding energies in good agreement with experimentally derived excitation spectra for these compounds.
Invoked in the abstract to justify the method choice.
domain assumption The self-interaction-correction pseudopotential scheme adequately captures oxygen 2p correlations.
Used to extend the standard treatment without further justification in the abstract.

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Works this paper leans on

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