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DOE OSTI2026

Solution and Active Site Speciation Drive Selectivity for Electrocatalytic Reactive Carbon Capture in Diethanolamine over Ni–N–C Catalysts

Direct conversion of captured forms of carbon, or reactive carbon capture (RCC), presents an opportunity to reduce the energy intensity and cost of direct CO 2 utilization from dilute sources. While amine-based sorbents effectively capture CO 2 , their use for RCC presents numerous challenges with typical pure metal catalysts used for electrochemical CO 2 reduction (CO 2 R). Here, using both theory and experiments, we find that Ni–N–C single atom catalysts are effective for RCC conversion to CO using a diethanolamine sorbent, in contrast to pure metal catalysts. Computational analysis reveals that RCC can proceed directly through direct reduction of the sorbent-CO 2 adduct or indirectly by C–N bond breaking facilitating CO 2 adsorption and subsequent reduction. We find that the latter mechanism is most prevalent at low overpotentials where we experimentally observe RCC selectivity. We also find experimentally that the rate of CO production for RCC with Ni–N–C catalysts can exceed pure bicarbonate solutions at intermediate sorbent concentration (0.1–0.5 M DEA) under dilute (10–25%) streams of CO 2 at low overpotentials. The coordination environment of Ni sites and the solution speciation influence their RCC activity, with changes in protonation to coordinating N/C atoms resulting in changing the RCC mechanism and consequent activity. In situ X-ray absorption spectroscopy and computational analysis reveal restructuring under RCC conditions due to hydrogen coadsorption with DEA that limits the stability of Ni–N–C catalysts. This work highlights the importance of carefully controlling the catalyst and solution environment to achieve active and stable RCC electrocatalysis.

Chemistry↗

DOE OSTI2023

Superstoichiometric Alloying of H and Close‐Packed Fe‐Ni Metal Under High Pressures: Implications for Hydrogen Storage in Planetary Core

Although high pressure enables alloying between hydrogen and iron, hydrogen-to-iron molar ratio (H/Fe) so far found in experiments is mostly limited to 1 in the close-packed iron metal under high pressure. We report a H/(Fe + Ni) ratio of 1.8 ± 0.1 from (Fe,Ni)H x (or x ≥ 1.8) quenched from liquid, exceeding the amounts so far reported for densely packed Fe alloys. From the metastable behavior of the frozen (Fe,Ni)Hx liquid during decompression, we infer that the amount is a lower bound and therefore even a greater amount of H can be dissolved in the liquid part of Fe-rich cores of planets. The significant H storage capacity of liquid Fe-Ni alloy is important to consider for potential storage of H in the interiors of low-density planets as well as rocky planets.

58 GEOSCIENCES↗

DOE OSTI2021

Rational design of mechanically robust Ni-rich cathode materials via concentration gradient strategy

Mechanical integrity issues such as particle cracking are considered one of the leading causes of structural deterioration and limited long-term cycle stability for Ni-rich cathode materials of Li-ion batteries. Indeed, the detrimental effects generated from the crack formation are not yet entirely addressed. Here, applying physicochemical and electrochemical ex situ and in situ characterizations, the effect of Co and Mn on the mechanical properties of the Ni-rich material are thoroughly investigated. As a result, we successfully mitigate the particle cracking issue in Ni-rich cathodes via rational concentration gradient design without sacrificing the electrode capacity. Our result reveals that the Co-enriched surface design in Ni-rich particles benefits from its low stiffness, which can effectively suppress the formation of particle cracking. Meanwhile, the Mn-enriched core limits internal expansion and improve structural integrity. The concentration gradient design also promotes morphological stability and cycling performances in Li metal coin cell configuration.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Unlikelihood of a phonon mechanism for the high-temperature superconductivity in La 3 Ni 2 O 7

The discovery of ~80 K superconductivity in nickelate La 3 Ni 2 O 7 under pressure has ignited intense interest. Here, we present a comprehensive first-principles study of the electron-phonon (e-ph) coupling in La 3 Ni 2 O 7 and its implications on the observed superconductivity. Our results conclude that the e-ph coupling is too weak (with a coupling constant λ ≲ 0.5) to account for the high T c , albeit interesting many-electron correlation effects exist. While Coulomb interactions (via GW self-energy and Hubbard U) enhance the e-ph coupling strength, electron doping (oxygen vacancies) introduces no major changes. Additionally, different structural phases display varying characteristics near the Fermi level, but do not alter the conclusion. The e-ph coupling landscape of La 3 Ni 2 O 7 is intrinsically different from that of infinite-layer nickelates. These findings suggest that a phonon-mediated mechanism is unlikely to be responsible for the observed superconductivity in La 3 Ni 2 O 7 , pointing instead to an unconventional nature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Long-life lithium-ion batteries realized by low-Ni, Co-free cathode chemistry

The increasing demand for lithium-ion battery-powered electric vehicles (EVs) has led to a surge in recent prices of strategic battery materials such as cobalt (Co) and nickel (Ni). While all EV makers are eager to eliminate Co usage, Ni has rapidly become another ‘pain point’ for the industry, as its price is nearing half that of Co. The sustainability issue facing both Ni and Co puts forward a grand materials challenge, that is, to reduce Ni content and eliminate Co while maintaining high specific energy and stability. Here in this work, a complex concentrated doping strategy is used to eliminate Co in a commercial NMC-532 cathode. The LiNi 0.5 Mn 0.43 Ti 0.02 Mg 0.02 Nb 0.01 Mo 0.02 O 2 cathode shows potential cost advantage with relatively high specific energy and significantly improved overall performance (~95% capacity retained after 1,000 cycles in pouch-type cells, 2.8–4.3 V vs graphite, at 1 C, 1.5 mA cm -2 ). Combining X-ray techniques and electron microscopy, we uncover the origins of the superior stability.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Metal oxide supported Ni-impregnated bifunctional catalysts for controlling char formation and maximizing energy recovery during catalytic hydrothermal liquefaction of food waste

Nickel (Ni)-impregnated metal oxide catalysts, Ni/CeZrO x , Ni/ZrO 2 , and Ni/CeO 2 , were investigated to maximize energy recovery and reduce char yield during catalytic hydrothermal liquefaction (CHTL) of food waste. Yields of char, biocrude, water soluble products, and gas were measured at 300 °C and 1 hour for both the parent oxides (CeZrO x , ZrO 2 , and CeO 2 ) and the Ni-impregnated versions. Using Ni-based catalysts reduced the carbon-weighted char yield from 16–24% to <10% and decreased the energy recovery of char from 39–47% to <21%, as compared with control tests. In particular, using Ni/ZrO 2 resulted in the greatest biocrude yield, greatest reduction of char yield, and greatest energy recovered as biocrude (39.2%). After factoring in all forms of usable energy produced from food waste, the total energy recovery obtained for the catalysts studied here was >60%. Ni/ZrO 2 and Ni/CeO 2 show the greatest potential for controlling char growth and maximizing energy recovered from food waste. The crystalline structures of all three oxides were hydrothermally stable. Catalyst reuse tests indicate that the biocrude and char yields remained the same for the first and second use (within uncertainty) and that the catalyst retains its initial crystallinity and 93% of its initial Ni content. Molecular composition of biocrudes analyzed by the state-of-the-art analytical platforms (including GC-MS, GC × GC, FT-ICR MS, and 1H NMR) revealed minor differences in the chemical constituents of biocrudes obtained using different catalysts and provided some insight regarding reaction mechanism.

09 BIOMASS FUELS↗

DOE OSTI2023

Scrutinizing formally Ni IV centers through the lenses of core spectroscopy, molecular orbital theory, and valence bond theory

Nickel K- and L 2,3 -edge X-ray absorption spectra (XAS) are discussed for 16 complexes and complex ions with nickel centers spanning a range of formal oxidation states from II to IV. K-edge XAS alone is shown to be an ambiguous metric of physical oxidation state for these Ni complexes. Meanwhile, L 2,3 -edge XAS reveals that the physical d-counts of the formally Ni IV compounds measured lie well above the d 6 count implied by the oxidation state formalism. The generality of this phenomenon is explored computationally by scrutinizing 8 additional complexes. The extreme case of NiF 6 2- is considered using high-level molecular orbital approaches as well as advanced valence bond methods. The emergent electronic structure picture reveals that even highly electronegative F-donors are incapable of supporting a physical d 6 Ni IV center. The reactivity of Ni IV complexes is then discussed, highlighting the dominant role of the ligands in this chemistry over that of the metal centers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Highly dense atomic Fe–Ni dual metal sites for efficient CO 2 to CO electrolyzers at industrial current densities

Carbon-supported, atomically dispersed, nitrogen-coordinated metal sites (e.g., Fe and Ni) are arguably the most promising catalysts for the electrochemical reduction of CO 2 to CO due to their unique catalytic properties and the use of earth-abundant elements. However, conventional single metal sites are constrained by their structural simplicity, causing either too weak or too strong absorption/desorption of multiple critical intermediates (e.g., *COOH and *CO). Current catalysts also suffer from ultra-low loadings (<1.0 wt%) of atomic metal active sites in catalysts, leading to inadequate performance for CO 2 -to-CO conversion. Here, we develop dual Ni/Fe metal site catalysts with significantly increased atomically dispersed metal loadings (up to 4.8 wt%). A gas-phase chemical vapor deposition (CVD) approach to introducing single Ni sites was integrated with Fe 2 O 3 /ZIF-8 precursors, followed by an optimal thermal activation. The optimized CVD-Ni/Fe–N–C catalyst exhibited remarkable electrocatalytic performance for the CO 2 reduction to CO in a continuous membrane-electrode-assembly electrolyzer, achieving a maximum CO faradaic efficiency (FE CO ) of 96% at a current density of 700 mA cm −2 in a near-neutral electrolyte. Furthermore, a desirable but challenging acidic flow-cell electrolyzer was designed using this dual metal site catalyst to improve CO 2 utilization, accomplishing a FE CO of up to 95% at a CO partial current density close to 600 mA cm −2 . Density functional theory (DFT) calculations suggest a synergetic effect between Fe–Ni pairs facilitating *COOH intermediate formation and *CO desorption simultaneously during CO 2 to CO conversion. This is key to breaking the linear scaling relationship of conventional single-metal site catalysts during the CO 2 reduction reaction.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Delineating the impact of Ti/Mg substitution in P2-type Na 2/3 Ni 1/3 Mn 2/3 O 2 with an advanced electrolyte for sodium-ion batteries

Sodium layered oxide cathodes are drawing interest globally as a potential alternative to lithium layered oxides, but they suffer from egregious capacity fade and have intrinsically lower capacity. P2-type Na 2/3 Ni 1/3 Mn 2/3 O 2 is a particularly relevant cathode material as it demonstrates an energy density of up to 550 W h kg −1 at high operating potentials, although this can only be maintained for a handful of cycles with industrial electrolytes. Here, a localized saturated electrolyte (LSE) is shown to significantly improve the cycle life of Na 2/3 Ni 1/3 Mn 2/3 O 2 by suppressing the surface reactivity, despite large volume changes during cycling. The demonstrated influence of surface stability on cycle life in this work challenges the prevailing notion of a popular capacity stabilization strategy with titanium/magnesium co-doping, which is primarily thought to improve cycle life via improved structural stability. Single crystals of Na 2/3 Ni 1/3−x Mg x Mn 2/3−2x Ti 2x O 2 (x = 0, 1/48, 1/24, 1/12) materials are cycled with a traditional electrolyte and the LSE to demonstrate that despite eliminating the phase transition with dopants in Na 2/3 Ni 1/4 Mg 1/12 Mn 1/2 Ti 1/6 O 2 , the predominant role of the dopants is in reducing the parasitic oxygen reactivity at the cathode surface. The different roles these dopants play are systematically disambiguated, and this work can guide future research to focus on reducing the parasitic cathode/electrolyte reactivity further.

25 ENERGY STORAGE↗

DOE OSTI2021

Deformation of binary and boron-doped Ni 3 Al alloys at high pressures studied with synchrotron x-ray diffraction

In situ x-ray synchrotron diffraction experiments were carried out on nickel-based high-strength superalloys under pressure to understand their deformation mechanism using a diamond anvil cell (DAC). Radial x-ray diffraction determines the room-temperature equations of state and yield strengths of binary Ni 3 Al alloy and 500 ppm boron-doped Ni 3 Al to pressures of 20 and 46 GPa, respectively. Crystallographic preferred orientations observed in these superalloys due to anisotropic stress field in DAC indicate the onset of plastic deformation. Inverse pole figure analysis reveals that the underlying deformation mechanisms change from an octahedral slip to a simultaneous activation of octahedral and cube slips upon doping with boron. The yield-strength values were found to increase with pressure and are comparable to those determined from axial diffraction experiments. The results indicate that the yield strength of Ni 3 Al:B is about 0.5 GPa higher (at pressures below 20 GPa) due to grain boundary strengthening by boron. It is shown that due to high elastic anisotropy of Ni 3 Al alloy, the yield-strength estimations from diffraction experiments strongly depend on the micromechanical model used to convert the measured elastic strains into stresses.

42 ENGINEERING↗

DOE OSTI2023

Charge state transition levels of Ni in $β$-Ga 2 O 3 crystals from experiment and theory: An attractive candidate for compensation doping

Nickel-doped β-Ga 2 O 3 crystals were investigated by optical absorption and photoconductivity, revealing Ni-related deep levels. Here, the photoconductivity spectra were fitted using the phenomenological Kopylov and Pikhtin model to identify the energy of the zero-phonon transition (thermal ionization), Franck–Condon shift, and effective phonon energy. The resulting values are compared with the predicted ones by first-principle calculations based on the density functional theory (DFT). An acceptor level (0/-) of 1.9 eV and a donor level (+/0) of 1.1 eV above the valence band minimum are consistently determined for Ni Ga , which preferentially incorporates on the octahedrally coordinated Ga site. Temperature-dependent resistivity measurements yield a thermal activation energy of ~2.0 eV that agrees well with the determined Ni acceptor level. Conclusively, Ni is an eminently suitable candidate for compensation doping for producing semi-insulating β-Ga 2 O 3 substrates due to the position of the acceptor level (below and close to the mid-bandgap).

36 MATERIALS SCIENCE↗

DOE OSTI2025

Continuum shock mixture models for Ni+Al multilayers: Inert mesoscale simulations

Mesoscale modeling of shock waves in Ni+Al multilayers poses significant challenges that are due, in part, to shock-induced chemical reactions. Current modeling approaches utilize reactive molecular dynamics (MD), but they are limited to resolving domains of only a few hundred nanometers. In contrast, actual multilayer superlattices can be tens of micrometers thick, and they exhibit non-ideal (i.e., wavy) interfaces. The second part of our research builds upon previous work developing physically based, thermodynamically complete equations of state for various Ni and Al intermetallic compositions. Here, we introduce a novel workflow for high-fidelity mesoscale simulations of Ni+Al multilayers using a continuum hydrocode. By increasing the simulation domain size beyond MD limitations (e.g., 2 × 6 μm 2 ) and incorporating explicit interfacial roughness, we investigate the shock response of Ni+Al multilayers at previously unexplored scales. Our experimental design encompasses nine multilayer geometries with varying roughness amplitudes and tilt angles (θ = 15°, 30°, and 45°), alongside 19 flyer impact velocities ranging from 0.3 to 3.0 km/s, resulting in a total of 171 high-fidelity simulations. The bulk shock state from inert 2D mesoscale simulations aligns with the law of mixtures, while temperature and pressure fluctuations strongly correlate with multilayer geometry types. A new metric dubbed the “hot spot probability integral” shows a greater dependence on a tilt angle than interfacial roughness.

Kittell, David E. [Sandia National Laboratories (S↗

DOE OSTI2026

Measurements of the inert Hugoniot and observation of mechanical ignition in Ni(V) + Al reactive multilayers via x-ray diffraction

This study investigates the inert Hugoniot response, mechanical ignition, and reaction dynamics of Ni(V)+Al multilayers during longitudinal, laser-driven shock compression experiments. Ni(V)+Al multilayers, known for their self-propagating exothermic reactions, were subjected to longitudinal stresses exceeding 50 GPa using the laser shock facility within the Dynamic Compression Sector (DCS) at the Advanced Photon Source (APS). In situ x-ray diffraction (XRD) revealed that Ni(V) and Al were not in equilibrium during compression, with stress discrepancies attributed to twinning, grain structure effects, and/or dislocation density. However, the measured inert Hugoniot closely matched prior experimental and computational studies, confirming the utility of XRD for measuring the equation of state of thin, complex materials. Additionally, reaction was observed at significantly higher stresses than reported previously using laser-launched flyers. This discrepancy suggests a strong influence of externally imposed shear stress on reaction thresholds, which likely arose from deviations in flyer planarity during past experiments. Full reaction of the multilayer occurred within 40 ns after shock-wave passage, evidenced by complete melting of the constituents. Eulerian hydrocode simulations replicated experimental conditions, providing insights into equilibrium dynamics and experimental artifacts. The results highlight how even small shear forces facilitate ignition in Ni(V)+Al multilayers at lower stresses.

Crystallography↗

DOE OSTI2022

Continuous-Energy ENDF/B-VIII.0 Cross Section and SCALE 6.2.4 Performance for Nuclear Criticality Safety Applications: 1 H, C, 58,60 Ni, 182,183,184,186 W, 235,238 U, 239 Pu

As part of the nuclear data evaluation and validation cycle, the ENDF/B-VIII.0 cross-section library released in 2018 requires testing to determine areas of improvement and deterioration. Previous work by the authors investigated the performance of 16 O, 56 Fe, and 63,65 Cu cross sections, with this study acting as an extension of the prior work. In addition to the isotopes and nuclear criticality safety benchmarks of interest to the prior work, benchmarks from the International Criticality Safety Benchmark Evaluation Project Handbook were selected for their k eff sensitivity to 1 H, C, 58,60 Ni, 182,183,184,186 W, 235,238U, or 239 Pu cross sections and were modeled in the SCALE code system maintained by Oak Ridge National Laboratory. In total, 253 benchmark configurations were selected for their sensitivities and modeled using SCALE 6.2.4 Criticality Safety Analysis Sequences (CSAS) continuous-energy Monte Carlo k eff calculations. This collection includes and expands upon the 99 benchmarks in the prior work. The AMPX-processed ENDF/B-VIII.0 library was decomposed into individual ENDF/B-VIII.0 datum libraries for each isotope of interest. Doing so allowed for the individual substitution of an ENDF/B-VIII.0 cross section in the place of ENDF/B-VII.1, determining isotope-specific effects of ENDF/B-VIII.0 relative to ENDF/B-VII.1. Full library calculations with entirely ENDF/B-VII.1 data or entirely ENDF/B-VIII.0 data were also executed. As a measure of performance, the average relative deviation was determined as the ratio of the deviation between calculated and experimental keff to the propagated calculational and experimental uncertainty. With calculated full library and isotope-specific ENDF/B-VIII.0 k eff ’s, an optimized combination of data libraries was estimated and confirmed with SCALE calculations. This showed that reverting 239 Pu, 58 Ni, 16 O, and 65 Cu cross sections to ENDF/B-VII.1 resulted in improved performance relative to the full ENDF/B-VIII.0 library. Across all 253 benchmarks, the average relative deviation was 1.29σ for the full ENDF/B-VII.1 library, 1.17σ for the full ENDF/B-VIII.0 library, and 0.97σ for the optimized combination. The reversion of 239 Pu, 58 Ni, 16 O, and 65 Cu cross sections to ENDF/B-VII.1 in the 99 benchmarks of the prior work resulted in further improved experimental agreement compared to the previously reported improvement from 16 O and 65 Cu alone. Therefore, it is suggested that applications with significant sensitivities to 239 Pu, 58 Ni, 16 O, and 65 Cu consider their choice of nuclear data library.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2023

Intrinsic thermal expansion and tunability of thermal expansion coefficient in Ni-substituted Co 2 V 2 O 7

Abstract Framework oxide materials are well-known for exhibiting not only negative thermal expansion (NTE), but also demonstrating thermal expansion that can be controlled using composition as a tuning parameter. In this work, we study the intrinsic thermal expansion properties of Co 2 V 2 O 7 , which has shown bulk linear NTE, and attempt to understand how substituting Ni 2+ for Co 2+ will affect the thermal expansion. The isomorphic solid solution is synthesized through solid-state methods and characterized using x-ray diffraction (XRD), diffuse reflectance spectroscopy, and neutron diffraction. The size difference between Ni 2+ and Co 2+ as well as the polyhedral volume of each Co 2+ metal coordination environment in the crystal structure allows Ni 2+ to partially be directed toward one crystallographic site over the other. Variable temperature synchrotron XRD data are employed to understand intrinsic thermal expansion. Across the solid solution, no intrinsic NTE is observed at the microscopic level, yet a degree of tunability in the thermal expansion coefficient with Ni substitution is demonstrated. The disparities between the intrinsic and bulk thermal expansion properties suggest that a morphological mechanism may have resulted in NTE in the bulk.

Materials Science↗

DOE OSTI2025

Electronic structure, and magnetic and superconducting pairing tendencies of the alternating single layer–bilayer stacking nickelate La 5 ⁢Ni 3 ⁢O 11 under pressure

Nickelates have continued to surprise since their unconventional superconductivity was discovered. Recently, the layered nickelate La 5 ⁢Ni 3 ⁢O 11 with hybrid single-layer and bilayer stacking showed superconductivity under high pressure. This compound combines features of single-layer La 2 ⁢NiO 4 and bilayer La 3 ⁢Ni 2 ⁢O 7 , but its pairing mechanism remains to be understood. Motivated by this finding, here we report a comprehensive theoretical study of this system. Our density functional theory calculations reveal that the undistorted P4/mmm phase without pressure is unstable due to three distortion modes. As pressure increases, these modes are suppressed, leading to the high-symmetry P4/mmm phase without NiO 6 octahedron tilting. Moreover, the “charge transfer” between the single-layer and bilayer sublattices was observed, leading to hole doping in the single-layer blocks. Our random-phase approximation calculations indicate a leading 𝑑 𝑥 2 −𝑦 2 -wave pairing state that arises from spin-fluctuation scattering between Fermi surface states mainly originating from the single-layer blocks and additional weaker contributions from the bilayer blocks. These spin fluctuations could be detected by inelastic neutron scattering as a strong peak at 𝐪 = (𝜋,𝜋). Our findings distinguish La 5 ⁢Ni 3 ⁢O 11 from other nickelate superconductors discovered so far and the high-𝑇 𝑐 cuprates. We also discuss both similarities and differences between La 5⁢ Ni 3 ⁢O 11 and other hybrid stacking nickelates.

Zhang, Yang [Univ. of Tennessee, Knoxville, TN (Un↗

DOE OSTI2020

Effects of magnetic and structural phase transitions on the normal and anomalous Hall effects in Ni-Mn-In-B Heusler alloys

In this work, magnetization, electrical resistivity, magnetoresistance, and Hall resistivity of Ni 50 Mn 35 In 14.25 B 0.75 and Ni 50 Mn 35 In 14.5 B 0.5 Heusler alloys were studied in a temperature range $\textit{T}$ = 80–400 K in magnetic fields up to 20 kOe. Both alloys exhibit a martensitic transformation from a high-temperature ferromagnetic austenite phase to a low-temperature, low-magnetization martensitic phase. The electrical resistivity nearly doubles as a result of the martensitic transformation, reaching 180 and 100 µΩ cm in the martensitic states of Ni 50 Mn 35 In 14.25 B 0.75 and Ni 50 Mn 35 In 14.5 B 0.5 , respectively. The temperature dependence of the electrical resistivity does not corresponded with the Mooij correlation. The magnetoresistance is negative with a narrow negative peak at the martensitic transition. Normal and anomalous Hall effect coefficients were determined by fitting the field dependences of the Hall resistivity using magnetization data. The coefficients of the normal Hall effect for both compositions were found to decrease with temperature from positive values in the austenite to negative values in the martensite phase. None of the known correlations between the anomalous Hall effect coefficient and resistivity were satisfied. Significant changes in the values of the anomalous Hall coefficients during the martensitic transformation are explained by the difference in spin-up and spin-down state occupations in the martensite and austenite phases. First-principles calculations of the electronic structures confirm this explanation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Giant orbital polarization of Ni 2+ in a square planar environment

Finding large orbital polarization in Ni-based oxides has become a topic of paramount interest in recent years due to the prospect of finding superconductivity. In this study, we investigate the electronic structure of single-crystalline samples of Sr 2 CuO 3 and Ni-doped Sr 2 CuO 3 containing Cu/NiO 4 square planar units. Our polarization-dependent x-ray absorption spectroscopy experiments reveal extremely large orbital polarization (~63%) for Ni 2+ . Cluster calculations and ab initio calculations find that the giant orbital polarization arises due to the low-spin (S=0) configuration with two holes in the Ni 3d x 2 -y 2 orbital, contrary to the expected high-spin (S=1) state from Hund's first rule.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗