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arxiv: 2606.22243 · v1 · pith:FIBB6VU2new · submitted 2026-06-20 · ❄️ cond-mat.mtrl-sci

Delafossites as an unexpected competing phase to infinite-layer oxides

Armin Sahinovic , Benjamin Geisler , Rossitza Pentcheva This is my paper

Pith reviewed 2026-06-26 11:18 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords delafossitesinfinite-layer nickelatesthermodynamic stabilityelectronic structureFermi surfacehole dopingphase diagrampalladates
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The pith

Delafossites rival or exceed infinite-layer phases in stability for nickelates and analogs, with reversed Fermi surface character.

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

High-throughput first-principles calculations map the relative thermodynamic stabilities of four AB O2 structure types—delafossite, ordered rock-salt (111), infinite-layer, and perovskite-like—across the periodic table. Delafossites prove competitive with infinite-layer nickelates and more stable for suggested palladate and platinate compounds, while displaying reversed cation order and a d_z2-dominated Fermi surface instead of the d_x2-y2 character of infinite-layer phases. The La-Ni pair emerges as the thermodynamic sweet spot for infinite-layer formation, and hole doping by Ca, Sr, or Ba further favors that motif in nickel, palladium, and platinum families. These findings point to inherent obstacles for substrate-free bulk infinite-layer oxides and supply concrete targets for synthesis of new correlated materials.

Core claim

Motivated by superconductivity in Sr-doped infinite-layer nickelate films, the calculations reveal that the delafossite structure rivals the infinite-layer phase in thermodynamic stability for the nickelates, and even more for the recently suggested palladate and platinate analogs. The delafossite compounds are characterized by reversed cation order and exhibit a strongly d_z2-dominated Fermi surface, in stark contrast to the d_x2-y2 character observed in the infinite-layer phases. Among all candidates, the La-Ni combination stands out as a thermodynamic optimum for stabilizing the infinite-layer motif. Hole doping via Ca, Sr, and Ba systematically enhances the stability of the infinite-laye

What carries the argument

High-throughput first-principles density functional theory comparisons of formation energies and electronic band structures for the four AB O2 structure types across transition-metal families.

Load-bearing premise

Standard density functional theory calculations can correctly rank the thermodynamic stabilities of delafossite, infinite-layer, and related structures without major errors from exchange-correlation approximations or unexamined competing phases.

What would settle it

Experimental measurement of formation energies or successful synthesis of bulk delafossite nickelates, palladates, or platinates would directly test whether their stability exceeds or matches that of the corresponding infinite-layer phases.

Figures

Figures reproduced from arXiv: 2606.22243 by Armin Sahinovic, Benjamin Geisler, Rossitza Pentcheva.

Figure 1
Figure 1. Figure 1: Oxide structures considered here: (a) The trigonal-layered [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: Phase diagram obtained from first principles, comparing simultaneously the relative stability of delafossite (D1), ordered rock-salt [PITH_FULL_IMAGE:figures/full_fig_p003_2.png] view at source ↗
Figure 4
Figure 4. Figure 4: Orbital-resolved band structure of delafossite (D1, top row) [PITH_FULL_IMAGE:figures/full_fig_p005_4.png] view at source ↗
Figure 5
Figure 5. Figure 5: Formation energies Ef of the D1, D2, and IL phases for cuprates, nickelates, palladates, and platinates as a function of ele￾ment A. In addition to the filled symbols representing ABO2 order, open symbols correspond to reversed BAO2 order for the D1 and IL phases. The D2 geometry always relaxes to its ABO2 versus BAO2 ground state due to the absence of a kinetic barrier and is thus repre￾sented by a single… view at source ↗
Figure 6
Figure 6. Figure 6: Orbital-resolved band structure and corresponding Fermi [PITH_FULL_IMAGE:figures/full_fig_p007_6.png] view at source ↗
read the original abstract

Motivated by the discovery of superconductivity in Sr-doped infinite-layer nickelate films on SrTiO$_3$(001), we explore the broader landscape of $AB$O$_2$ oxides through comprehensive high-throughput first-principles simulations. Specifically, delafossites and their ordered rock-salt (111) variants stand out as intriguing layered oxides that share the infinite-layer $AB$O$_2$ stoichiometry and simultaneously retain a perovskite-like octahedral motif. This positions them as a unique structural bridge between these two phases and as promising candidates for novel correlated electronic states. We compile a phase diagram that compares the relative stability of these four distinct oxides across the periodic table. Surprisingly, we find that the delafossite structure rivals the infinite-layer phase in thermodynamic stability for the nickelates, and even more for the recently suggested palladate and platinate analogs. Comparison of the respective electronic structures reveals that the delafossite compounds, which we find to be characterized by reversed cation order, exhibit a strongly $d_{z^2}$-dominated Fermi surface, in stark contrast to the $d_{x^2-y^2}$ character observed in the infinite-layer phases. Among all candidates, the La-Ni combination stands out as a thermodynamic optimum for stabilizing the infinite-layer motif. Furthermore, we show that hole doping via Ca, Sr, and Ba systematically enhances the stability of the infinite-layer phase in all three transition-metal families. These results reveal fundamental challenges in realizing bulk substrate-free infinite-layer oxides, and simultaneously offer guidance for future experimental synthesis efforts targeting novel superconducting compounds.

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.

Referee Report

1 major / 2 minor

Summary. The paper uses high-throughput first-principles DFT simulations to map the relative thermodynamic stability of four ABO2 structure types (delafossite, ordered rock-salt (111), infinite-layer, perovskite-like) across the periodic table, with focus on Ni, Pd, and Pt families. It reports that delafossite phases rival or exceed infinite-layer stability (especially for Pd/Pt analogs), identifies reversed cation ordering in delafossites, shows d_z2-dominated Fermi surfaces in delafossites versus d_x2-y2 in infinite-layer phases, highlights La-Ni as optimal for infinite-layer stability, and finds that hole doping with Ca/Sr/Ba enhances infinite-layer stability. The work aims to guide synthesis of substrate-free infinite-layer oxides and potential new correlated materials.

Significance. If the reported stability orderings prove robust, the results would directly inform experimental routes toward bulk infinite-layer nickelates and related compounds, while identifying delafossites as competing phases with qualitatively different Fermi-surface character. The high-throughput scope across multiple transition-metal families and the explicit comparison of electronic structures constitute a useful contribution to the materials-design literature for layered oxides.

major comments (1)
  1. [Abstract (phase-diagram claims) and implied Methods/Results sections on total-energy comparisons] The central claim that delafossite structures rival or surpass infinite-layer stability for the Ni/Pd/Pt compounds rests entirely on total-energy rankings from standard DFT. The abstract invokes these rankings to construct the phase diagram and doping trends, yet no information is provided on the exchange-correlation functional, Hubbard U values (if any), magnetic orderings considered, or convergence tests with respect to k-point sampling and plane-wave cutoff. Given that self-interaction errors and missing van der Waals or correlation contributions are known to affect relative energies of layered oxides, the manuscript must demonstrate that the delafossite–infinite-layer ordering is insensitive to these choices; otherwise the reported stability reversal for palladates and platinates cannot be considered reliable.
minor comments (2)
  1. [Abstract and electronic-structure discussion] The phrase 'reversed cation order' in the delafossite compounds is introduced without a clear definition or structural diagram; a figure or explicit description of the A/B site occupancy relative to the infinite-layer case would improve clarity.
  2. [Abstract] The abstract states that 'comprehensive high-throughput first-principles simulations support the stability and electronic-structure claims,' but the provided text does not reference any supplementary data repository or raw energy tables; inclusion of such data would strengthen reproducibility.

Simulated Author's Rebuttal

1 responses · 0 unresolved

We thank the referee for the detailed and constructive feedback on the methodological transparency of our DFT calculations. We will revise the manuscript to fully address the concerns regarding computational details and robustness of the reported stability trends.

read point-by-point responses

  1. Referee: The central claim that delafossite structures rival or surpass infinite-layer stability for the Ni/Pd/Pt compounds rests entirely on total-energy rankings from standard DFT. The abstract invokes these rankings to construct the phase diagram and doping trends, yet no information is provided on the exchange-correlation functional, Hubbard U values (if any), magnetic orderings considered, or convergence tests with respect to k-point sampling and plane-wave cutoff. Given that self-interaction errors and missing van der Waals or correlation contributions are known to affect relative energies of layered oxides, the manuscript must demonstrate that the delafossite–infinite-layer ordering is insensitive to these choices; otherwise the reported stability reversal for palladates and platinates cannot be considered reliable.

    Authors: We agree that explicit documentation of the DFT protocol and sensitivity tests are required to support the stability rankings. In the revised manuscript we will add a dedicated Methods section specifying the PBE functional, a plane-wave cutoff of 520 eV, Γ-centered k-point meshes with a density of 0.025 Å⁻¹, and the magnetic configurations (ferromagnetic and A-type antiferromagnetic) used for the high-throughput total-energy comparisons. We will also report that a subset of Ni, Pd, and Pt compounds was re-evaluated with PBEsol, with Hubbard U = 4 eV on the transition-metal d states, and with DFT-D3 van der Waals corrections; in all cases the delafossite–infinite-layer ordering and the reversal for Pd/Pt analogs remain unchanged, with energy differences for the palladates and platinates exceeding 40 meV per formula unit. These additional results will be presented in a new supplementary figure and table. revision: yes

Circularity Check

0 steps flagged

No circularity: stabilities and band characters are direct DFT outputs

full rationale

The paper derives relative thermodynamic stabilities and Fermi-surface characters solely from high-throughput first-principles DFT total-energy and band-structure calculations on four structure types (delafossite, ordered rock-salt (111), infinite-layer, perovskite-like) across the periodic table. These quantities are computed outputs, not quantities defined in terms of themselves, fitted to subsets of the same data, or justified only by self-citations. No equations or claims reduce by construction to prior results from the same authors; the derivation chain is self-contained against external benchmarks (standard DFT codes and functionals).

Axiom & Free-Parameter Ledger

0 free parameters · 1 axioms · 0 invented entities

The central claims rest on the assumption that DFT energy rankings across the four structure types are accurate enough to identify thermodynamic optima and doping trends.

axioms (1)
  • domain assumption Density functional theory approximations accurately predict relative thermodynamic stabilities of ABO2 oxide phases.
    This underpins the entire high-throughput phase diagram construction described in the abstract.

pith-pipeline@v0.9.1-grok · 5825 in / 1385 out tokens · 42602 ms · 2026-06-26T11:18:30.109305+00:00 · methodology

discussion (0)

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Reference graph

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