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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Understanding and controlling lithium morphology in solid polymer and gel polymer systems: mechanisms, strategies, and gaps

Lithium metal anode promises the highest theoretical energy density and may enable high energy designs such as lithium–sulfur and lithium–air batteries. However, stable lithium plating and stripping remains a challenge in all electrolyte systems including liquids, polymers, and ceramic electrolytes. In this perspective, we examine literature studies of lithium morphologies in solid polymer and gel polymer systems and compare that with well-studied liquid electrolytes. In solid polymer electrolytes, current density and mechanical properties are both governing parameters for lithium morphology, differing from conventional liquid electrolytes. Stable lithium electrodeposition may be accomplished by a polymer electrolyte with good stiffness operating at significantly lower current densities than its limiting current density, which is defined by the Sand equation. In gel polymer electrolytes, the reported lithium morphology is more similar to that in liquid electrolytes, suggesting similar nucleation and growth mechanisms. Based on experimental evidence and theoretical guidance, current strategies to control lithium morphology in solid polymer and gel polymer electrolytes are summarized. The limitations of these strategies are discussed. In particular, we note the knowledge gap in understanding the solid electrolyte interphase in solid polymer systems and the critical role it can play in regulating lithium morphologies.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Suppression of superconducting parameters by correlated quasi-two-dimensional magnetic fluctuations

In this work, we consider a clean layered magnetic superconductor in which a continuous magnetic transition takes place inside a superconducting state. We assume that the exchange interaction between superconducting and magnetic subsystems is weak so that superconductivity is not destroyed at the magnetic transition. A representative example of such material is Rb Eu Fe 4 As 4 . We investigate the suppression of the superconducting gap and superfluid density by correlated magnetic fluctuations in the vicinity of the magnetic transition. The influence of nonuniform exchange field on superconducting parameters is very sensitive to the relation between the magnetic correlation length ξ h and superconducting coherence length ξ s defining the ‘scattering’ ( ξ h < ξ s ) and ‘smooth’ ( ξ h > ξ s ) regimes. As a small uniform exchange field does not affect the superconducting gap and superfluid density at zero temperature, smoothening of the spatial variations of the exchange field reduces its effects on these parameters. We develop a quantitative description of this ‘scattering-to-smooth’ crossover for the case of quasi-two-dimensional magnetic fluctuations realized in Rb Eu Fe 4 As 4 . Since the magnetic-scattering energy scale is comparable with the gap in the crossover region, the standard quasiclassical approximation is not applicable and full microscopic treatment is required. We find that the corrections to both the gap and superfluid density increase proportionally to ξ h until it remains much smaller than ξ s . In the opposite limit, when the correlation length exceeds the coherence length both parameters have much weaker dependence on ξ h . Moreover, the gap correction may decrease with increasing of ξ h in the immediate vicinity of the magnetic transition if it is located at temperature much lower than the superconducting transition. We also find that the crossover between the two regimes is unexpectedly broad: The standard scattering approximation becomes sufficient only when ξ h is substantially smaller than ξ s .

36 MATERIALS SCIENCE↗

DOE OSTI2021

World Record Demonstration of > 30% Thermophotovoltaic Conversion Efficiency

Thermophotovoltaic (TPV) devices are solid-state heat engines that convert thermal radiation into electricity using semiconductor diodes, and have applications in energy storage, primary power conversion, and waste heat recovery. Higher temperature emitters and wider band gap photovoltaics (PVs) generally afford higher TPV efficiencies. High temperature emitters are accessible in thermal energy storage applications. We have demonstrated a world record 31% +/- 2% TPV conversion efficiency with a 0.9 cm2 GaAs-based PV device under a 2430 °C thermal emitter, producing an electrical output power of 2.23 W. Critical to the result was the cell’s high reflectance of photon energies below the device band gap. Unlike solar PV, for which sub-band gap (SBG) light is lost, a TPV cell can reflect and recycle SBG light to the thermal emitter. The demonstration was made on a custom-built measurement platform in which a ~100 cm2 graphite thermal emitter was heated under vacuum up to 2430 °C. The TPV efficiency was evaluated by comparing the measured electrical output power of the TPV with the calorimetrically measured total net power incident on the cell. The measured TPV efficiency as a function of thermal emitter temperature was corroborated by our full system modeling predictions. As far as the authors are aware, this is the highest TPV conversion efficiency ever measured, and device improvements should yield > 40% efficiency in the near future.

27 ARPA - Advanced Research Projects Agency-Energy↗

DOE OSTI2021

Lattice collective modes from a continuum model of magic-angle twisted bilayer graphene

Here, we show that the insulating states of magic-angle twisted bilayer graphene support a series of collective modes corresponding to local particle-hole excitations on triangular lattice sites. Our theory is based on a continuum model of the magic angle flat bands. When the system is insulating at moiré band filling ν = -3, our calculations show that the ground state supports seven low-energy modes that lie well below the charge gap throughout the moiré Brillouin zone, one of which couples strongly to THz photons. The low-energy collective modes are faithfully described by a model with a local SU(8) degree of freedom in each moiré unit cell that we identify as the direct product of spin, valley, and an orbital pseudospin. Apart from spin and valley-wave modes, the collective mode spectrum includes a low-energy intraflavor exciton mode associated with transitions between flat valence and conduction band orbitals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Thermodynamically Stable, Plasmonic Transition Metal Oxide Nanoparticle Solar Selective Absorbers towards 95% Optical-to-Thermal Conversion Efficiency at 750 °C

Generation 3 (Gen) concentrating solar power (CSP) systems requires a high operation temperature ≥750°C to increase the power-cycle efficiency towards ≥50%. However, such a high operation temperature poses a notable challenge to high temperature materials. On the receiver side, a critical challenge is the lack of solar selective absorbers that demonstrate both high optical-to-thermal energy conversion efficiency η therm approaching 95% and long-term thermal stability at >750°C in air. Existing solar absorbers either have limited η therm ≤89% or deteriorate significantly within 500 h at 750°C; some of these also require costly vacuum deposition for stringent thickness control. Therefore, it is highly desirable to simultaneously achieve η therm ~95% AND high thermal stability at 750°C for future generations of CSP receivers. This project has investigated and developed low-cost, highly scalable spray-coated transition metal oxide nanoparticle (NP) pigmented solar selective coatings on various types of Inconel alloy tube sections that are thermodynamically stable at 750-800°C in air, maintaining η therm >94.3%(93.2%) under a solar concentration ratio of C=1000 after 60 simulated day-night cycles at 750ºC (800ºC) (1 cycle=12 h at 750 or 800°C and 12h ramping down to 25°C). We have also coated up to 48 inches long receiver tubes for preliminary solar testing under Norwich Technology’s parabolic trough systems, demonstrating notably improved performance in solar heating compared to benchmark Pyromark 2500 coatings. Two key innovations have been developed in this project: (1) We achieved an unprecedented high thermal efficiency >94% by optimizing the d-band optical absorption spectra of transition metal ions, engineering their valences and stoichiometry; (2) We were able to maintain or even slightly increase the efficiency when operating at 750°C in air by engineering the interdiffusion of transition metal ions between the coating and the Inconel substrate to our advantage. Featuring high-temperature solar spectral selectivity and thermodynamic stability in air, as well as low-cost, highly scalable solution-chemical synthesis and spray coating techniques, this innovation in solar selective absorber technology alone accounts for nearly 40% of the targeted reduction in the levelized cost of electricity (LCOE) from the receiver, thermal energy storage, and operation & maintenance combined by 2030, as proposed by the U.S. Department of Energy. For a 110 MWe CSP power plant, this LCOE reduction from the solar selective coating alone transfers to ~$\$ $1.9 M increase in annual profit based on a sales price of 10¢/kWh (or an annual sale of $50 M/year). The high solar absorptance (~98%) NP pigment materials developed in this project are equally applicable to volumetric receivers either as a coating or as bigger ceramic microspheres after sintering, potentially benefiting Gen3 falling particle CSP technologies. All these contributions facilitate the larger scale deployment of CSP systems with energy storage capability to address the intermittency issue of solar energy towards dispatchable solar electricity, bridging the temporal gap between peak solar electricity production and peak electricity consumption. The collaboration with Norwich Technologies and Brayton Energy in this project will also facilitate the future commercialization of this new solar selective coating technology developed in this SIPS project.

14 SOLAR ENERGY↗

DOE OSTI2023

Mechanistic origins of excitonic properties in 2D perovskites: Implications for exciton engineering

As the field of 2D halide perovskites (HPs) matures, state-of-the-art techniques to measure important properties, such as the band gap (E g ) and exciton binding energy (E b ), continue to produce inconsistent values. Here, we tackle this long-standing problem by obtaining direct measurements of E g and E b for 31 unique HP structures. The E b values are lower than in previous literature reports and lower than expected from standard theory that assumes excitons are screened by optical-frequency dielectric constants. These low E b values are shown to be a consequence of unique screening effects, such as superlattice screening and phonon screening. Here, we find a strikingly strong correlation between E b and E g and provide design principles to a priori tune E g and E b to their optimal values. As such, this work offers a blueprint for E g -E b engineering of low-dimensional semiconductors as an even more useful replacement for simply band-gap engineering.

14 SOLAR ENERGY↗

DOE OSTI2020

Mapping potentials and bridging regional gaps of renewable resources in China

Reasonable and effective use of renewable resources can reduce dependence on traditional fossil-based energy sources and reduce carbon emissions. This study mapped the spatial potentials of renewable resources (i.e., solar radiation, precipitation, wind, and geothermal resources) in China. The results showed that China's most abundant renewable resources are located in the southwestern regions, which are significantly different from the spatial distribution patterns of population and economic development. Four southwestern provinces (Tibet, Qinghai, Sichuan, and Yunnan) make up only 7% of the national gross domestic product (GDP) and 30% of the national land area but possess 58% of the renewable resources. Furthermore, we found a weak to moderate degree of negative correlation between the emergy density of renewable resources and GDP per capita on the administrative levels of the prefecture-level cities for the whole country and in its eastern, central, and western regions. This means that the socioeconomically underdeveloped Midwest has more abundant renewable resources. A distributed energy-economic system may help to bridge the regional gaps of renewable sources in China. These findings can support policy decisions for the better development and use of renewable resources in China.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Multiple Carrier Generation at an Exceptionally Low Energy Threshold

Multiple carrier generation (MCG), a process wherein two or more carriers are generated from a single high-energy absorbed photon, holds immense promise for quantum sensing, metrology, low-threshold lasers, and photovoltaics. Despite its potential, MCG has faced obstacles such as low efficiency and a high threshold photon energy at least twice the band gap (2?Eg) of the semiconductor, limiting its application only to a class of materials with low Eg. Here, we present a new approach that overcomes this limitation by leveraging carrier-donor scattering to excite secondary electrons from donor states strategically positioned below the conduction band. Our method relies on strong Coulomb interaction, reduced dielectric screening, slow hot carrier cooling, and strictly follows the energy conservation rules. We experimentally demonstrated this idea in a model system of monolayer (1L) MoS2 by exploiting electron-donating chalcogen vacancy states. We observed an exceptionally low MCG threshold of ~1.12?Eg for the first time in 1L MoS2. Remarkably, the quantum yield can be further increased to >3 by increasing the photon energy to 1.65?Eg, representing a substantial advancement over existing methods. Our findings extend the horizon of MCG into next-generation high-performance optoelectronic devices with an on-demand operating spectral range spanning from infrared to ultraviolet.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗

DOE OSTI2021

Santa Barbara Desalination Digital Twin Technical Report

A digital twin is a computer model that has sufficient breadth and fidelity to enable diagnostic and predictive analyses for outputs of interest. We have constructed a digital twin of the SB desal plant using the ProteusLib software developed for NAWI under task 4.2.2, and specifically the ProteusLib models of pumps, filters, mixers, splitters, and reverse osmosis units and a seawater property model. The steps needed to configure this digital twin with the real conditions of the SB desal plant are: (1) Data reconciliation, which is gathering the data and plant connectivity and ensure that all relevant values are present and in the correct units and validating the data using material and energy balances, and correct for errors, gaps, or deviations; (2) Parameter estimation, which is matching model parameters with data from previous step, filling missing parameters with initial estimates, then iteratively refining estimated values. Once we completed the digital twin, we used the optimization capabilities of ProteusLib to compute outputs of interest over a chosen range of inputs. The primary output of interest to the owners of the plant is its specific energy consumption (kWh/acre-foot). The remainder of this report will provide more detail on the data reconciliation, parameter estimation, and analyses we performed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Feasibility and strategic implications of deploying nuclear power reactors in Africa

This report assesses the feasibility and strategic implications of deploying nuclear power reactors, including large-scale plants, advanced small modular reactors (SMRs), and microreactors, in African countries. Case studies focus on South Africa, Egypt, Kenya, Ghana, and Nigeria, examining nuclear energy’s role in Africa’s rapidly evolving energy landscape, marked by fast-growing demand, significant electricity access gaps, increasing renewable penetration, and strong policy commitments to industrialization and energy security. Several U.S. reactor technologies and designs are considered based on their development status and readiness for deployment. The analysis finds that nuclear power can provide reliable, clean baseload and flexible generation, as well as high-temperature process heat for desalination, hydrogen production, and industrial applications. However, suitability is highly country-specific, depending on grid size and stability, transmission capacity, cooling water availability, regulatory readiness, and fuel supply chains. Near-term deployment opportunities are strongest for light-water reactors (such as NuScale, BWRX-300, AP300, and SMR-300) that use low-enriched uranium and build on proven technology. More advanced concepts, including gas-cooled, sodium-cooled, molten-salt cooled reactors, and microreactors, will likely be relevant for African deployment in the 2030s or later, contingent on demonstration projects, high-assay low-enriched uranium (HALEU) fuel availability, and mature international licensing frameworks. Economic analysis shows that SMRs are capital-intensive, with projected overnight costs for 300 MWe units in 2025 ranging from approximately 1.4 to 2.6 billion USD per module. The levelized cost of electricity (LCOE) is highly sensitive to the weighted average cost of capital (WACC). Given typically higher financing costs and utility balance-sheet weaknesses in many African countries, bankable project structures will require sovereign guarantees, robust offtake arrangements, and layered financing from export credit agencies, development finance institutions, and vendor nations. Comparisons with recent large nuclear projects in the United Arab Emirates (UAE) and Egypt underscore the central role of state-backed loans, long tenors, and concessional terms. Country case studies illustrate a spectrum of readiness and opportunity. South Africa operates two 920 MWe pressurized light water reactors (totaling 1,840 MWe) at Koeberg and has the most mature regulatory and industrial base, positioning it as a prime candidate for both large reactors and SMRs to replace coal, support desalination, and anchor industrial hubs. Egypt is constructing four VVER-1200 units at El Dabaa with strong state leadership and could later complement this fleet with SMRs for coastal and industrial applications. Kenya and Ghana are advancing through IAEA Milestones with growing institutional capacity and clear interest in SMRs that match their smaller grids and industrialization plans. Nigeria has the largest demand potential but faces acute constraints in grid reliability, project bankability, and regulatory capacity; targeted deployments of large reactors and SMRs near coastal or industrial sites could have high impact if accompanied by major grid upgrades and institutional reforms. The report identifies cross-cutting challenges such as financing, political continuity, public acceptance, nonproliferation and security, waste and back-end management, regulatory capacity, grid adequacy, and long deployment timelines for first-of-a-kind designs, and ANL/NSE-26/3 ii proposes broad directions for resolution. These include stronger multifaceted financing for nuclear, long-term national energy strategies that transcend electoral cycles, proactive stakeholder engagement, strengthened regional and national regulators, and systematic workforce development through centers of excellence and expanded training. The United States should develop partnerships with African countries and offer end-to-end nuclear package similar to those used effectively by competitors: coordinated project development, state-backed financing, long-term fuel services, and durable in-country support through regional offices and sustained workforce/regulatory training. With timely planning, sustained political commitment, and appropriate financing and institutional support, nuclear energy, both large reactors and advanced SMRs, can become a meaningful, though not dominant, pillar of Africa’s future power mix, enhancing energy security, enabling industrial growth, and supporting climate goals.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Expert perspectives on the wind plant of the future

Abstract Wind power technology has changed rapidly in recent years. Technology innovation, evolving power markets, and competing land and ocean uses continue to influence the design and operation of wind turbines and plants. Anticipating these trends and their impact on future facilities can inform commercial strategies and research priorities. Drawing from a recent survey of 140 of the world's foremost wind experts, we identify expectations of future wind plant design in 2035, both for onshore and offshore wind. Experts anticipate continued growth in turbine size, to 5.5 (onshore) and 17 MW (offshore), with plants located in increasingly less favorable wind and siting regimes. They expect plant sizes of 1,100 MW for fixed‐bottom and 600 MW for floating offshore wind. Experts forecast enhanced grid‐system value from wind through significant to widespread use of larger rotors, hybrid projects with batteries and hydrogen production, and more. To explain experts' perspectives on future plant design and operation, we identify five mechanisms: economies of unit, plant, and resource scale; grid‐system value economies; and production efficiencies. We characterize learning effects as a moderating influence on the strength of these mechanisms. In combination, experts predict that these design choices support levelized cost of energy reductions of 27% (onshore) and 17%–35% (floating and fixed‐bottom offshore) by 2035 compared to today, while enhancing wind energy's grid service offerings. Our findings provide a much‐needed benchmark for representing future wind technologies in power sector models and address a critical research gap by explaining the economics behind wind energy design choices.

17 WIND ENERGY↗

DOE OSTI2020

Combined spectroscopic imaging STM and ARPES study of different gaps measured in the cuprate phase diagram

A comparative study of the gaps measured in two techniques, angle-resolved photoelectron spectroscopy and spectroscopic imaging scanning tunneling microscopy, is presented herein. In particular the study focuses on the more overdoped region of the cuprate phase diagram in the superconducting state. While the total densities of states measured in the two techniques agree very well, it is shown that the peak in the density of states, Δ DOS , is consistently displaced to higher energies relative to the maximal superconducting gap, Δ 0 , determined in photoemission. The difference between the two gaps is more evident for the less doped samples reflecting increased normalization of bands. This observation will clearly influence the boundaries in the phase diagrams of the cuprates defined by these two techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

GeoBridge: Unearthing Insights from Connecting Communities to Geothermal Information and Opportunities: Preprint

Knowledge is essential for overcoming obstacles in the development and adoption of geothermal technologies, and the geothermal community is home to numerous tools, events and organizations dedicated to sharing knowledge. However, many of these tools can be difficult to find, their resources undiscoverable by search engines, available only to members, or hidden away behind pay walls (Weers et al., 2024). The Department of Energy's (DOE) GeoBridge was developed by the National Renewable Energy Laboratory (NREL) to help bridge gaps in information and connect the geothermal community to the resources it needs. Launched in October 2024, GeoBridge aspires to expand the pool of geothermal stakeholders by providing in-roads to geothermal information, tools, and community resources. It helps to make these resources available to the broader geothermal community as well as those looking to join, such as entrepreneurs or innovators in adjacent industries looking to expand into geothermal energy. This paper explores a post-launch analysis of GeoBridge including data from analytics, feedback from GeoBridge users, the geothermal community, and the GeoBridge Advisory Group as well as an analysis of efficacy of various promotions for GeoBridge.

15 GEOTHERMAL ENERGY↗

DOE OSTI2023

National Wind Workforce Assessment: Educators to Students [Slides]

As a part of the National Wind Workforce Assessment, four presentations have been created in conjunction with the technical report to provide more insight into key findings. The four presentations are catered towards specific stakeholder groups that include: educators, wind industry firms, students, and current wind industry employees. This presentation is intended for use by educators and students looking to gain insight into key levers that can influence hiring difficulty and actionable steps that can be taken to help narrow the workforce gap. The report includes the current student perception of the wind industry, current hiring difficulties faced by wind energy firms, and current hiring difficulties faced by the potential workforce. The hiring difficulties for wind industry employers are divided by entry level employees and non-entry-level employees and by cross sections such as firm size, location, value chain segment, and wind industry sector. Hiring challenges faced by students trying to enter the wind industry are divided by 2-year degree and certification programs, 4-year degree programs, and current wind employees.

17 WIND ENERGY↗

DOE OSTI2021

Hot-carrier dynamics in InAs/AlAsSb multiple-quantum wells

A type-II InAs/AlAs 0.16 Sb 0.84 multiple-quantum well sample is investigated for the photoexcited carrier dynamics as a function of excitation photon energy and lattice temperature. Time-resolved measurements are performed using a near-infrared pump pulse, with photon energies near to and above the band gap, probed with a terahertz probe pulse. The transient terahertz absorption is characterized by a multi-rise, multi-decay function that captures long-lived decay times and a metastable state for an excess-photon energy of >100 meV. For sufficient excess-photon energy, excitation of the metastable state is followed by a transition to the long-lived states. Excitation dependence of the long-lived states map onto a nearly-direct band gap (E g ) density of states with an Urbach tail below E g . As temperature increases, the long-lived decay times increase < E g , due to the increased phonon interaction of the unintentional defect states, and by phonon stabilization of the hot carriers > E g . Additionally, Auger (and/or trap-assisted Auger) scattering above the onset of the plateau may also contribute to longer hot-carrier lifetimes. Meanwhile, the initial decay component shows strong dependence on excitation energy and temperature, reflecting the complicated initial transfer of energy between valence-band and defect states, indicating methods to further prolong hot carriers for technological applications.

14 SOLAR ENERGY↗

DOE OSTI2024

IBR Digital Supply Chain Gap Analysis and Recommendations

The adoption of clean energy technologies, including solar photovoltaics, continues to introduce non-traditional stakeholders to the operations and planning of the electric system. Stakeholders such as manufacturers, vendors, owners, aggregators, and others are enabling the adoption, integration, and optimum operations of solar technologies at accelerated rates. Inverters form the foundation of many digitally controlled energy sources for clean energy technologies, including Solar, Battery Energy Storage Systems, Hybrid Systems, and Hydrogen Fuel Cells. Their supply chain is complex, a series of microchips, electronic switches and other components making up its primary functions. The complexity of this space and the growing digitization associated with these components can create supply chain cyber risks. One measure to mitigate cybersecurity attacks is proper digital supply chain security. The U.S. Department of Energy (DOE) Solar Energy Technologies Office (SETO), in partnership with the Cybersecurity, Energy, Security, and Emergency Response (CESER) office, is hosting a workshop to bring together solar vendors and services providers to discuss digital supply chain security for solar systems and challenges and opportunities in the transitioning to a fully domestic supply chain for solar energy in the U.S. This workshop will support the Securing Solar for the Grid (S2G) and Energy Cyber Sense program activities. During the workshop, industry experts and researchers from DOE National Laboratories will discuss the current solar supply chain landscape and the transition to domestic manufacturing of solar components in the U.S. Tools and techniques to better manage and secure the digital supply chain of solar devices and systems will be discussed.

cybersecurity↗

DOE OSTI2024

Pressure equilibrated thermal insulation gap

A thermal structure for management of thermal energy, the thermal structure including: a first wall structure defining a first cavity; a second wall structure defining a second cavity, the second cavity in fluid communication with the first cavity; and a barrier cavity defined at least in-part by the first wall structure and the second wall structure, wherein the barrier cavity is disposed between the first cavity and the second cavity and includes a pressurized barrier fluid therein or is configured to receive the pressurized barrier fluid during operation of the thermal structure.

Erno, Daniel Jason↗

DOE OSTI2023

Assessment of exchange-correlation functionals on oxygen vacancy formation energies of metal oxides

Oxygen vacancies are a common defect in oxides and play vital roles in many technological applications such as oxygen separation, catalytic reactors, solid oxide fuel cells, and solar thermochemical water splitting. The oxygen vacancy formation energy is directly related to the oxide reduction enthalpy and the vacancy concentration and, therefore, is a key quantity underlying these applications. The complexity of measuring oxygen vacancy formation energies experimentally suggests the utility of calculations based on density functional theory (DFT). However, the calculated results are strongly dependent on the exchange-correlation functionals and other parameters such as the Hubbard U . In this work, we compare the performance of the meta-GGA strongly constrained and appropriately normed (SCAN) functional and the commonly used semilocal generalized gradient approximation (GGA) functionals with experimental values of structural parameters, band gaps, magnetic structures, and oxygen vacancy formation energies for six representative oxides, i.e., CaMnO 3 , SrMnO 3 , LaMnO 3 , YMnO 3 , LaFeO 3 , and CeO 2 . Further, our results show that SCAN usually has better agreement with the experimental lattice constants and band gaps and larger magnetic moments than the commonly used GGA functionals. Although SCAN overestimates the oxygen vacancy formation energies of transition metal oxides and therefore requires unusually large Hubbard U values to reproduce the experimental reduction enthalpies, it does predict the correct oxygen vacancy formation energy of CeO 2 , which challenges the commonly used GGA and hybrid functionals. Our results underscore the challenges that exist in describing these complex oxides by DFT and may shed light on developing more accurate exchange-correlation functionals for oxygen vacancy formation energy calculations.

36 MATERIALS SCIENCE↗