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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

Sodium ions at defect sites at SiO2/Si interfaces as determined by X-ray photoelectron spectroscopy

X-ray photoelectron spectroscopy (XPS) is described in its application as a probe for studying defects such as sodium in SiO2 films. A general description is given of key experimental methods in XPS. Techniques are described for applying and monitoring a fixed bias at the surface of the oxide during the XPS measurement. These methods are shown to be capable of detecting extremely small Na and Cu concentrations in undoped samples (less than 10 to the 11th power per cu cm). In deliberately Na-doped samples, five spectral peaks are distinctly observed and related to different defect states at the vacuum/SiO2 and SiO2/Si interfaces. By applying a bias-temperature stress during the XPS measurements, these peaks change in relative intensity and can be related to the motion of the Na(+) ions between different states occurring at the two interfaces. An attempt is made to correlate the observations with previously reported models.

Grunthaner, F. J.↗
DOE OSTI2020

Surveillance of Site A and Plot M Report (2019)

The environmental surveillance program discussed in this report is an ongoing activity that resulted from the 1976-1978 radiological characterization of the former site of Argonne National Laboratory and its predecessor, the University of Chicago's Metallurgical Laboratory. This site was part of the World War II Manhattan Engineer District Project and was located in a forested area southwest of Chicago, IL, owned by the Forest Preserve District of Cook County, now known as the Palos Area Preserves. Research was conducted at two locations in the Palos Area Preserves: Site A, a 19-acre area that contained experimental laboratories and nuclear reactor facilities; and Plot M, a 150 ft x 140 ft area used for the burial of radioactive waste. The location of the Palos Area Preserves is shown in Figure 2.1. The locations of Site A and Plot M are shown in Figure 2.2. Previous comprehensive reports on this subject provide additional detail and illustrations on sampling locations and provide descriptive material along with the results through 1981. Annual reports are available for 1982 through 2018. While earlier data will not be repeated in this report, reference is made to some of the results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2016

Mars Surface Systems Common Capabilities and Challenges for Human Missions

This paper describes the current status of common systems and operations as they are applied to actual locations on Mars that are representative of Exploration Zones (EZ) - NASA's term for candidate locations where humans could land, live and work on the martian surface. Given NASA's current concepts for human missions to Mars, an EZ is a collection of Regions of Interest (ROIs) located within approximately 100 kilometers of a centralized landing site. ROIs are areas that are relevant for scientific investigation and/or development/maturation of capabilities and resources necessary for a sustainable human presence. An EZ also contains a habitation site that will be used by multiple human crews during missions to explore and utilize the ROIs within the EZ. The Evolvable Mars Campaign (EMC), a description of NASA's current approach to these human Mars missions, assumes that a single EZ will be identified within which NASA will establish a substantial and durable surface infrastructure that will be used by multiple human crews. The process of identifying and eventually selecting this single EZ will likely take many years to finalized. Because of this extended EZ selection process it becomes important to evaluate the current suite of surface systems and operations being evaluated for the EMC as they are likely to perform at a variety of proposed EZ locations and for the types of operations - both scientific and development - that are proposed for these candidate EZs. It is also important to evaluate proposed EZs for their suitability to be explored or developed given the range of capabilities and constraints for the types of surface systems and operations being considered within the EMC.

Toups, Larry↗
DOE OSTI2026

Author Correction: US oil and gas system emissions from nearly one million aerial site measurements

Correction to: Naturehttps://doi.org/10.1038/s41586-024-07117-5 Published online 13 March 2024 In the version of the article initially published, several errors were present and have been corrected in the HTML and PDF versions of the article and Supplementary Information. The main results, conclusions, and our interpretations of the data remain unchanged. See the new Supplementary Information Section S15 for a more detailed description of the errors corrected and the resulting effects on the analysis. Data processing and methods corrections Overflight count correction: We previously used pre-computed source coverage data for some Carbon Mapper campaigns that was computed differently than was required for our analysis. We have re-computed Carbon Mapper source coverage based on flightline polygons and source coordinates. Transition point computation, well sites: The updated version now correctly compares the cumulative emissions distribution of simulated well site emissions with that of aerially detected sources (rather than plumes) when computing the transition point. Transition point computation, midstream: Additionally, the transition point calculation has been corrected to exclude aerially detected midstream emissions below the transition point, which was previously leading to double counting of these emissions. This error was not present for upstream (well site) emissions. Calculation errors Unit error: We corrected a specific unit conversion error affecting well site emissions in the Kairos Fort Worth dataset. Across all datasets, we also correct the conversion factor for converting from standard volume to mass for midstream emissions. Sorting error: We correct code that was applying incorrect sorting when computing correction factors to account for partial detection at well sites. Small typographical corrections were made in Fig. 1b and SI Section S4.1. Data processing and methods corrections Overflight count correction: We previously used pre-computed source coverage data for some Carbon Mapper campaigns that was computed differently than was required for our analysis. We have re-computed Carbon Mapper source coverage based on flightline polygons and source coordinates. Transition point computation, well sites: The updated version now correctly compares the cumulative emissions distribution of simulated well site emissions with that of aerially detected sources (rather than plumes) when computing the transition point. Transition point computation, midstream: Additionally, the transition point calculation has been corrected to exclude aerially detected midstream emissions below the transition point, which was previously leading to double counting of these emissions. This error was not present for upstream (well site) emissions. Calculation errors Unit error: We corrected a specific unit conversion error affecting well site emissions in the Kairos Fort Worth dataset. Across all datasets, we also correct the conversion factor for converting from standard volume to mass for midstream emissions. Sorting error: We correct code that was applying incorrect sorting when computing correction factors to account for partial detection at well sites. Small typographical corrections were made in Fig. 1b and SI Section S4.1. The following practices may help researchers conducting similar analyses avoid making similar errors: 1, Clear, accessible documentation explaining the interpretation of all columns in data input tables and all internal variables within the model, 2, Simple cross-check calculations computed before and after unit conversions.

Sherwin, Evan D↗
DOE OSTI2026

CO (2) Electroreduction on Borated Copper Surfaces: Boron Active Sites, Not Copper

Boron-doped copper has recently emerged as an active and stable catalyst for the electrochemical reduction of CO 2 to value-added C 2 products. Here, in this work, we develop a realistic model of CO electroreduction on surface borides of copper under operational conditions, taking into account the effects of electrode potential, electrolyte environment, and pH. We study the possible reconstruction of the electrocatalyst surface using grand canonical DFT and global optimization to obtain a potential-dependent grand canonical ensemble description of metastable, hydrogen-covered catalyst surfaces. Two key surface configurations, low H coverage (LC, −0.6 V SHE ) and high H coverage (HC, −0.8 V SHE ), dominate this ensemble, with the former being kinetically persistent and C 2 selective under strongly reducing conditions. Nonmetallic boron sites on the surface copper boride are found to bind CO more strongly than copper sites, and mechanistic investigation of CO electroreduction pathways presents a surprisingly unconventional case of boron-centered reactivity in contrast to typical copper-centered reactivity. Neighboring boron sites present along boron chains on the surface copper boride are found to facilitate C−C coupling, thereby driving the high C 2 selectivity of this electrocatalyst.

boron-doped copper↗
NASA NTRS1986

Design and development of a multibeam 1.4 GHz pushbroom microwave radiometer

The design and operation of a multiple beam, digital signal processing radiometer are discussed. The discussion includes a brief description of each major subsystem and an overall explanation of the hardware requirements and operation. A series of flight tests was conducted in which sea-truth sites, as well as an existing radiometer were used to verify the Pushbroom Radiometer performance. The results of these tests indicate that the Pushbroom Radiometer did meet the sensitivity design goal of 1.0 kelvin, and exceeded the accuracy requirement of 2.0 kelvin. Additional performance characteristics and test results are also presented.

Lawrence, R. W.↗
NASA NTRS2005

Expedition Memory: Towards Agent-based Web Services for Creating and Using Mars Exploration Data.

Explorers ranging over kilometers of rugged, sometimes "feature-less" terrain for over a year could be overwhelmed by tracking and sharing what they have done and learned. An automated system based on the existing Mobile Agents design [ I ] and Mars Exploration Rover experience [2], could serve as an "expedition memory" that would be indexed by voice as wel1 as a web interface, linking people, places, activities, records (voice notes, photographs, samples). and a descriptive scientific ontology. This database would be accessible during EVAs by astronauts, annotated by the remote science team, linked to EVA plans, and allow cross indexing between sites and expeditions. We consider the basic problem, our philosophical approach, technical methods, and uses of the expedition memory for facilitating long-term collaboration between Mars crews and Earth support teams. We emphasize that a "memory" does not mean a database per se, but an interactive service that combines different resources, and ultimately could be like a helpful librarian.

Clancey, William J.↗
DOE OSTI2025

Continuous snow depth and temperature measurements from dense network of above-ground distributed temperature profiling systems from 2021-09-23 to 2024-08-23, Seward Peninsula, Alaska

The dataset contains temperature measurements from distributed temperature profiling (DTP) systems (Dafflon et al., 2022; Wielandt et al., 2022; Wang et al., 2024a; Fiolleau et al., 2024) deployed vertically above the ground surface at a large number of locations from 2021 to 2024. The research is designed to improve understanding of the local heterogeneity in snow depth and snow thermal insulation dynamics, as well as their interactions in a discontinuous permafrost region (Wang et al., 2025). The DTP systems were deployed at 96 locations in a watershed along the Nome-Teller road at mile marker 27 (T27) and at 54 locations on a hillslope along the Kougarok road at mile marker 64 (K64) in the Seward Peninsula, Alaska. The probe location information is stored in Probe_locations_T27.csv and Probe_locations_K64.csv. Temperature measurements were recorded at 15-minute intervals using high-precision digital sensors (accuracy: ±0.1°C, resolution: 0.0078°C). The temperature probes, either 1.4 m or 1.6 m long, contain sensors spaced every 5 cm or 10 cm along their length. The temperature data are stored in compressed files following the format: DTP_snow_air_temperature_(site)_(start)_(end).zip, where site is either T27 or K64, and start and end represent the time series period. Within each ZIP file, individual CSV files are named by probe ID and contain temperature records at different heights above the ground surface.This dataset also includes derived snow depth time series over three snow seasons, estimated from temperature measurements. Snow depth was estimated by identifying the consecutive sensor pair that exhibited the largest drop in high-frequency temperature fluctuations (detailed in the methods). These data are stored in: Snow_depths_flags_(site)_(start)_(end).csv, which includes snow depth time series and corresponding quality flags (defined in the methods) from different probes. Additionally, the dataset includes derived metrics and supporting measurements at selected locations over two snow seasons, contributing to the manuscript of Wang et al., 2025. These locations were chosen based on the availability of high-quality snow depth time series during both seasons. The additional data include: (1) Air temperature proxies measured from the top sensors on the pole when they were not buried by snow, stored in Air_temperature_proxies_(site)_(start)_(end).csv (2) Ground interface temperature, recorded at 3 cm above the ground, stored in Ground_interface_temperature_(site)_(start)_(end).csv (3) Site characteristics, including vegetation height, elevation, and the topographic position index (TPI) within a 50 m radius, stored in Selected_probe_locations_gps_vegheight_tpi_elevation_(site).csv. These metrics were derived from 1 m resolution summer LiDAR-based digital elevation models and digital surface models from Singhania et al., 2023, DOI:10.5440/1832016. Metadata files include data descriptions (_dd.csv) for tabular data. All included files are listed and described in xxxx_flmd.csv.This dataset is an updated version of a previous archive (Wang et al., 2024b, DOI: 10.15485/2475020), incorporating multiple seasons and improved snow depth estimation. Please note that due to large amount of information present in this dataset, many specificities associated with the acquisition of snow temperature, air temperature proxy and estimation of snow depth, and the future archiving of additional datasets on the soil temperature, thaw depth and soil characteristics at these locations, the author would welcome being contacted by people planning to use this dataset.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Leaf Nitrogen and Carbon Content, and Leaf Mass Per Area, Kougarok Road, Seward Peninsula, Alaska, 2018

Nitrogen and carbon content, leaf mass per area (LMA) and leaf water content (LWC) of leaves sampled from locations on the Kougarok mile marker 64 NGEE Arctic site, Seward Peninsula, Alaska. Samples were collected in July 2018 from Alnus viridis, Betula nana, Betula glandulosa, Arctostaphylos alpina and Salix pulchra. This data package includes leaf sample information and trait data (*.csv). Metadata files include data descriptions (_dd.csv) for tabular data and a key to species symbols used in data files. All included files are listed and described in NGA207_flmd.csv. See data package NGA208 "Full spectrum 350-2500 nm canopy spectral reflectance, Seward Peninsula, Alaska, 2018" for linked canopy spectral reflectance data, dGPS locations and sample photographs. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Investigation of N2 adsorption on Fe3O4(001) using ambient pressure X-ray photoelectron spectroscopy and density functional theory

Reactions on iron oxide surfaces are prevalent in various chemical processes from heterogeneous catalysts to minerals. Nitrogen (N2) is known to dissociate on iron surfaces, a precursor for ammonia production in the Haber–Bosch process, where the dissociation of N2 is the limiting step in the reaction under equilibrium conditions. However, little is known about N2 adsorption on other iron-based materials, such as iron oxide surfaces that are ubiquitous in soils, steel pipelines, and other industrial materials. An atomistic description is reported for the binding of N2 on the Fe3O4(001) surface using first principles calculations with ambient pressure X-ray photoelectron spectroscopy. Two primary adsorption sites are experimentally identified from N2 dissociation on Fe3O4(001). The electronic signatures associated with the valence band region unambiguously show how the electronic structure of magnetite transforms near ambient pressures due to the binding of atomic nitrogen to different surface sites. Overall, the experimental and theoretical results of our study bridge the gap between ultra-high vacuum studies and reaction conditions to provide insight into other nitrogen-based chemistry on iron oxide surfaces that impact the agriculture and energy industries.

Degaga, Gemechis D. (ORCID:0000000205097118)↗
NASA NTRS1973

Coordination procedure for radio relay and communication satellite services

A global rain rate statistic model is used to link microwave propagation statistics to measurable rain statistics in order to develop international telecommunication site criteria for radio relay and communication satellite services that minimize interference between receivers and transmitters. This rain coordination procedure utilizes a rain storm cell size, a statistical description of the rainfall rate within the cell valid for most of the earth's surface, approximations between Raleigh scatter and constancy of precipitation with altitude, and an analytic relation between radar reflectivity and rain rate.

Eckerman, J.↗
NASA NTRS1995

Ground-based grasslands data to support remote sensing and ecosystem modeling of terrestrial primary production

Estimating terrestrial net primary production (NPP) using remote-sensing tools and ecosystem models requires adequate ground-based measurements for calibration, parameterization, and validation. These data needs were strongly endorsed at a recent meeting of ecosystem modelers organized by the International Geosphere-Biosphere Program's (IGBP's) Data and Information System (DIS) and its Global Analysis, Interpretation, and Modelling (GAIM) Task Force. To meet these needs, a multinational, multiagency project is being coordinated by the IGBP DIS to compile existing NPP data from field sites and to regionalize NPP point estimates to various-sized grid cells. Progress at Oak Ridge National Laboratory (ORNL) on compiling NPP data for grasslands as part of the IGBP DIS data initiative is described. Site data and associated documentation from diverse field studies are being acquired for selected grasslands and are being reviewed for completeness, consistency, and adequacy of documentation, including a description of sampling methods. Data are being compiled in a database with spatial, temporal, and thematic characteristics relevant to remote sensing and global modeling. NPP data are available from the ORNL Distributed Active Archive Center (DAAC) for biogeochemical dynamics. The ORNL DAAC is part of the Earth Observing System Data and Information System, of the US National Aeronautics and Space Administration.

Olson, R. J.↗
NASA NTRS2011

Shuttle Hypervelocity Impact Database

With three flights remaining on the manifest, the shuttle impact hypervelocity database has over 2800 entries. The data is currently divided into tables for crew module windows, payload bay door radiators and thermal protection system regions, with window impacts compromising just over half the records. In general, the database provides dimensions of hypervelocity impact damage, a component level location (i.e., window number or radiator panel number) and the orbiter mission when the impact occurred. Additional detail on the type of particle that produced the damage site is provided when sampling data and definitive analysis results are available. The paper will provide details and insights on the contents of the database including examples of descriptive statistics using the impact data. A discussion of post flight impact damage inspection and sampling techniques that were employed during the different observation campaigns will be presented. Future work to be discussed will be possible enhancements to the database structure and availability of the data for other researchers. A related database of ISS returned surfaces that are under development will also be introduced.

Hyde, James I.↗
NASA NTRS2017

Quantifying Black Carbon Deposition Over the Greenland Ice Sheet from Forest Fires in Canada

Black carbon (BC) concentrations observed in 22 snowpits sampled in the northwest sector of the Greenland ice sheet in April 2014 have allowed us to identify a strong and widespread BC aerosol deposition event, which was dated to have accumulated in the pits from two snow storms between 27 July and 2 August 2013. This event comprises a significant portion (57 on average across all pits) of total BC deposition over 10 months (July 2013 to April 2014). Here we link this deposition event to forest fires burning in Canada during summer 2013 using modeling and remote sensing tools. Aerosols were detected by both the Cloud-Aerosol Lidar with Orthogonal Polarization (on board CALIPSO) and Moderate Resolution Imaging Spectroradiometer (Aqua) instruments during transport between Canada and Greenland. We use high-resolution regional chemical transport modeling (WRF-Chem) combined with high-resolution fire emissions (FINNv1.5) to study aerosol emissions, transport, and deposition during this event. The model captures the timing of the BC deposition event and shows that fires in Canada were the main source of deposited BC. However, the model underpredicts BC deposition compared to measurements at all sites by a factor of 2100. Underprediction of modeled BC deposition originates from uncertainties in fire emissions and model treatment of wet removal of aerosols. Improvements in model descriptions of precipitation scavenging and emissions from wildfires are needed to correctly predict deposition, which is critical for determining the climate impacts of aerosols that originate from fires.

albedo↗
DOE OSTI2024

Organic layer thickness and carbon concentration in burned and unburned sites, Seward Peninsula, AK, 2022

Measurements associated with organic layer samples collected from naturally burned (1971, 2002, 2015, 2019) and unburned sites at the Kougarok Fire Complex, Seward Peninsula, AK, 2022. Here, a discontinuous permafrost underlies an arctic tundra ecosystem. Measurements include elemental carbon and nitrogen concentrations and stocks, organic layer thickness, and thaw depth. There are five files in *.csv format with one data file and four data description files including data dictionary, methods, terminology, and file-level metadata. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Recent streamflow trends across permafrost basins of North America: Datasets

Climate change impacts, including changing temperatures, precipitation, and vegetation, are widely anticipated to cause major shifts to the permafrost with resulting impacts to hydro-ecosystems across the high latitudes of the globe. However, it is challenging to examine streamflow shifts in these regions owing to a paucity of data, discontinuity of records, and other issues related to data consistency and accuracy. We looked at recent changes in streamflow over 1976-2021 in watersheds affected by varying degrees of permafrost coverage to characterize trends and drivers for a range of watersheds across North America. Data sets are described in detail in the paper associated with this data set, Bennett et al. 2023, Front. Water - Water and Critical Zone, DOI: 10.3389/frwa.2023.1099660.These data contain CSV files of the streamflow, climate, and land surface characteristics for several sites located across the high latitude regions of North America. Both observed and reanalysis data products are provided. These files can be opened using Excel or a text editor, or they can be read, and analyzed in software tools such as Python or R. A brief description of the files is below, and more details can be found in the Methods section.rabpro_stats_north_select_74_55m.csv - This file describes the observed gages used in the analysis.GF31_23_metadat.csv - This file describes the 23 permafrost systems. Columns are as described in rabpro_stats_north_select_74_55m.csv above, with rabpro_id, the id used for the timeseries file mapping in GF31_23_time_series.csv.GF31_23_time_series.csv - This file contains the time series data for the stations described in GF31_23_metadat.csv.GF31_random_reaches_1583.csv - This file describes the 1583 randomly selected permafrost-dominant sites for machine learning analysis.era5_GF31_monthly_vars_random_reaches_1583.csv - This file contains the monthly ERA5 land data for the 1583 randomly selected permafrost-dominant sites.observed.zip: USGS and Hydat station data for the 74 gages analyzed in this study. Monthly, seasonal, and annual streamflow observations for minimum streamflow, mean streamflow, and maximum streamflow. Units are m3/sec. 1975-2022.streamflow_daily_GF31_infilled_1979_2022.csv - infilled daily streamflow data (infilled using GloFAS v 3.1) for 55 gages. Units are m3/sec. 1979-2022.glofas_23.zip - Glofas v3.1 file for the 23 permafrost-dominant gages in the study. Monthly, seasonal, and annual streamflow observations for minimum streamflow, mean streamflow, and maximum streamflow. Units are m3/sec. 1979-2021.glofas_1583.zip - Glofas v3.1 file for the 1583 randomly selected permafrost-dominant gages in the study. Monthly, seasonal, and annual streamflow observations for minimum streamflow, mean streamflow, and maximum streamflow. Units are m3/sec. 1979-2021.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

SCF Framework, HF Stability, and RPA Correlation for Jordan–Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies

Mapping spins to fermions via the Jordan–Wigner (JW) transformation can render mean-field (Hartree–Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytical orbital Hessian to diagnose HF stability and compute the ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J 1 –J 2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Frustrated Heisenberg J 1 – J 2 model within the stretched diamond lattice of LiYbO 2

We investigate the magnetic properties of LiYbO 2 , containing a three-dimensionally frustrated, diamondlike lattice via neutron scattering, magnetization, and heat capacity measurements. The stretched diamond network of Yb 3+ ions in LiYbO 2 enters a long-range incommensurate, helical state with an ordering wave vector k = (0.384,±0.384,0) that “locks-in” to a commensurate k = (1/3,±1/3,0) phase under the application of a magnetic field. The spiral magnetic ground state of LiYbO 2 can be understood in the framework of a Heisenberg J 1 –J 2 Hamiltonian on a stretched diamond lattice, where the propagation vector of the spiral is uniquely determined by the ratio of J 2 /|J 1 |. Here, the pure Heisenberg model, however, fails to account for the relative phasing between the Yb moments on the two sites of the bipartite lattice, and this detail as well as the presence of an intermediate, partially disordered, magnetic state below 1 K suggests interactions beyond the classical Heisenberg description of this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗