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At least 541 records · Page 30

Grounding our Understanding of the Impacts of Boreal Forest Expansion on Shallow Cumulus Clouds with a Simple Modeling Framework

Abstract The expansion of the boreal forest poleward is a potentially important driver of feedbacks between the land surface and Arctic climate. A growing body of work has highlighted the importance of differences in evaporative resistance between different possible future Arctic land covers, which in turn alters humidity and cloudiness in the boundary layer, for these feedbacks. While thus far this problem has been studied primarily with complex Earth system models, we turn to a locally focused, idealized model capable of diagnosing and testing the sensitivity of first-order processes connecting vegetation, the atmospheric boundary layer, and low clouds in this critical region. This allows us to benchmark the mechanisms and results at the center of predictions from larger-scale simulations. A surface dominated by broadleaf trees, characterized by higher albedo and lower surface evaporative resistance, drives cooling and moistening of the boundary layer relative to a surface of needleleaf trees, characterized by lower albedo and higher surface evaporative resistance. Differences in evaporative resistance between these hypothetical Arctic vegetation covers are of equal importance to changes in albedo for the initial response of the boundary layer to boreal expansion, even with our idealized approach. However, compensation between the elevation of the lifting condensation level (LCL) and more rapid growth of the mixed layer over higher evaporative resistance surfaces can minimize changes in the favorability of shallow clouds over different land cover types under some conditions. We then perform two tests on the sensitivity of this compensating effect, to changes in water availability, represented first by a reduction in boundary layer humidity and then by both a reduction in humidity and soil moisture available to our vegetation surface. Finally, given the importance of this potential LCL–mixed-layer height compensation in our idealized modeling results, we look to determine its relevance in observational data from a field campaign in boreal Finland. These observations do confirm that such a coupling plays an important role in cumulus-topped boundary layers over a needleleaf forest surface. While our results confirm some underlying mechanisms at the center of prior work with Earth system models, they also provide motivation for future work to constrain the impact of boreal forest expansion. This will include both large eddy simulations to examine the impact of processes and feedbacks not resolved by a mixed-layer model, as well as a more systematic evaluation and comparison of relevant observations at the site in Finland and sites from prior boreal field campaigns. Significance Statement Clouds and vegetation are both important components of the climate system that interact across a range of scales. These interactions are central to understanding how changes at the land surface feedback on climate. For example, if a forest expands or recedes, diagnosing how that will impact clouds will determine whether you predict warming or cooling temperatures from that shift in the forest area. These predictions are often made with complex Earth system models, but we look to a more idealized representation of the land–atmosphere system to diagnose how shallow clouds should respond to changes in surface properties with different scenarios of boreal forest expansion at a more foundational level. This both grounds our understanding of previous analysis and provides helpful direction for future studies of this relevant and impactful land cover change.

Meteorology & Atmospheric Sciences↗

M4SF-22LL010301062-Surface Complexation Database and Hybrid ML Model Development for GDSA

This progress report (Level 4 Milestone Number M4SF-22LL010301062) summarizes research conducted at Lawrence Livermore National Laboratory (LLNL) within the Argillite International Collaborations Activity Number Activity SF-22LL01030106. The activity is focused on our long-term commitment to engaging our partners in international nuclear waste repository research. The focus of this milestone is the establishment of international collaborations for surface complexation modeling and the associated impacts of unlocking larger, community-based datasets. More specifically, we are developing a database framework for Spent Fuel and Waste and Science Technology (SFWST) that is aligned with the Helmholtz Zentrum Dresden Rossendorf (HZDR) sorption database development group in support of the database needs of the SFWST program.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Ice Cryo-Encapsulation Balloon (Project ICEBall) Field Campaign Report

The Ice Cryo-Encapsulation Balloon (ICEBall) field campaign was designed to sample the ice crystals that compose high-altitude cirrus with a passive device. The campaign made use of a new instrument, ICEBall, which is a balloon-borne ice crystal sampling system. The ice crystal sounding system is capable of measuring ice crystal concentration, temperature, atmospheric pressure, ice crystal habit, aerosol particle morphology, and residual composition. The 3-kg instrument is carried upwards at 5 m s-1 by a high-altitude balloon. The instrument can be cut down from the balloon at any altitude up to 20 km, and the apparatus returns to the surface by parachute. Basic measurements such as temperature and pressure are recorded onboard, and high-frequency Global Positioning System (GPS) records altitude and latitude/longitude. Ice crystal concentrations are measured through the use of a high-resolution video camera mounted on the device. Ice crystals are collected through an open aperture leading to insulated collection chambers cooled with dry ice. Upon exiting the top of the cloud system, the chamber aperture is closed, and the ~1 mm3 sample cell is magnetically sealed and isolated at -78 °C, ensuring that ice particles do not sublimate or grow after collection. Once the crystals are returned to the surface, they are double-sealed and immersed at liquid nitrogen temperature in “dry-cryo shippers” before being transported back to the laboratory. Dr. Magee’s laboratory at The College of New Jersey contains a cryo-stage scanning electron microscope (SEM), which was used to interrogate the crystals and aerosol particles. The main purpose of this pilot field campaign was to provide an unprecedented level of detail on the crystal habits and ice surface complexity in mid-latitude cirrus, which may help resolve issues associated with habit identification and classification in cirrus. The ICEBall campaign was originally scheduled to run from March 28 to April 18 of 2021 at the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) Southern Great Plains observatory. The COVID-19 pandemic intervened and caused us to shift the dates of the experiment to October 16-November 6 of 2021. This period is also climatologically favorable for cirrus. The approximately six-month gap between our original field campaign dates and the actual dates afforded us the opportunity to build two new ICEBall payload instruments. These instruments were tested during an August 2021 trip to The College of New Jersey. During this field testing phase, we decided to launch the ICEBall payload upstream from the ARM SGP site with the goal of landing in the vicinity of the site. Our goal was to sample the ice crystals before the cirrus were advected over the remote-sensing instruments at the SGP site. The team assembled for the field campaign consisted of the Principle Investigator (PI) and Co-Principle Investigator (Co-PI) (Drs. Harrington and Magee), The Pennsylvania State University research scientist Dr. Alfred Moyle, and two graduate students (Ms. Marley Majetic and Gwenore Pokrifka). The team operated out of a house rented in Enid, Oklahoma. We successfully sampled seven cirrus cloud systems during the three-week field campaign (October 21, 23-26, 31, and November 1). This was a much higher success rate than either of the PIs anticipated (our goal was closer to sampling three or four cases). The balloon was typically launched from oil pads or farm fields northwest of Enid and the payload was typically retrieved somewhat north of the SGP site. We never landed directly at the SGP site, and so did not need regular access to the SGP facilities. Our greatest concern going into the field campaign was the longer-term storage of crystals in the -196°C cryo dry-shipper dewars and the subsequent transport across the country. We had tested storage and transport prior to the field campaign, but we had never stored crystals for a few weeks nor had we transported the dewars over long distances. To our great relief, the storage and transport worked flawlessly and we were able to image a large number of crystals from six of the seven cases. Working with the staff at the ARM SGP office was excellent. They not only helped us find the sources we needed for helium, liquid nitrogen, and other materials, but also helped with contacts within the Federal Aviation Administration (FAA) and Vance Air Force Base. One goal of our field project was to tie the in situ measurements of ice crystal habits to the radar signatures derived from the Ka-band ARM Zenith-pointing Radar (KAZR). Unfortunately KAZR was down for the duration of our experiment. However, the Ka-band Scanning ARM Cloud Radar (KASACR) was put into vertically pointing mode during the ICEBall campaign and those data, along with Doppler lidar measurements, have proved very useful.

54 ENVIRONMENTAL SCIENCES↗

NEON AOP Survey of Upper East River CO Watersheds: LAZ Files, LiDAR Surface Elevation, Terrain Elevation, and Canopy Height Rasters

Lawrence Berkeley National Laboratory (LBNL) contracted the National Ecological Observatory Network Airborne Observation Platform (NEON AOP) to observe watersheds of interest surrounding Crested Butte, CO with remotely sensed data, including LiDAR. The flight box design encompassed the watersheds, surveying a total area of 334 km2 across 72 lines. The instrument used was an Optech Gemini, with a pulse density of 2-9 pulses m-2 across the study area (see final report document for detailed information (Goulden and Musinsky 2020). These LiDAR data are the primary data that were provided by NEON, and include both LiDAR source data and derived surface products. The source data are contained in 'crbu_laz.zip' and 'classified_point_cloud.zip. 'classified_point_cloud.zip' represents an additional processing level on 'crbu_laz.zip'. The derived products are 'dsm_mosaic_min_phase_me.tif', 'dtm_mosaic_min_phase_me.tif', and 'tch_mosaic_min_phase_me.tif'. These files are raster mosaics of a digital surface elevation model (DSM), digital terrain elevation model (DTM), and a canopy height model (CHM) at 1 m resolution with a height threshold of > 2 m, respectively, in geotiff (.tif) format. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. [UPDATE] On 06/26/2026 the files 'crbu_laz.zip' and 'classified_point_cloud.zip' were replaced with original output files from NEON to address zip file corruption and naming errors. No changes were made to the underlying data. (See Methods Step 2 for details).

2018 NEON and 2025 CHESS Campaigns↗

TEMPEST3 surface runoff water chemistry and organic matter composition

Coastal flooding, driven by storm surges and sea level rise, can mobilize organic matter (OM) via runoff, while introducing compositionally distinct OM (e.g., estuarine OM) into the system. To understand event-scale OM dynamics, we monitored source waters and surface runoff during an ecosystem-scale field manipulation experiment, TEMPEST (Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments), in June 2024. The TEMPEST experiment is part of the COMPASS-FME (Coastal Observations, Mechanisms, and Predictions Across Systems and Scales – Field, Measurements, and Experiments) project and designed to investigate biogeochemical and ecological impacts of freshwater and seawater flooding on coastal terrestrial-aquatic interface ecosystems by simulating freshwater and seawater storm events in two 2000m2 coastal upland forest plots (freshwater and brackish seawater plots). The temporal coverage of this dataset is during the TEMPESTⅢ event (June 11-13, 2024). This dataset contains: - Surface runoff discharge measured by flumes - Sensor data (specific conductivity, salinity, dissolved oxygen, and temperature) - Particle size distribution - Total suspended sediment concentrations (TSS), particulate and dissolved organic carbon (POC, DOC) concentrations, total nitrogen and total dissolved nitrogen (TN, TDN) concentrations - Bulk particulate and dissolved OM compositions (stable C and N isotopes of particulates and optical measurements of chromophoric dissolved OM) - High resolution mass spectrometry analysis data - Water isotope data All data files are plain-text CSV (comma-separated value), and no special software is required to read them.

COMPASS-FME↗

A low-cost and realistic noisy light system for studying photosynthesis

Unlike the light conditions commonly used to grow photosynthetic organisms in the research laboratory, the light intensity in real environments is dynamic. A simple and low-cost system is described in which a commercial dimmable LED panel is controlled to simulate a sinusoidal function representing daylight hours and overlaid with stochastic shading events. The output closely resembles light intensity measurements on Earth’s surface on partly cloudy days or in lower levels of plant canopies. Here, this tool may be useful to researchers studying photosynthetic acclimation responses.

59 BASIC BIOLOGICAL SCIENCES↗

Medium-independent hydrogen atom binding isotherms of nickel oxide electrodes

Adsorption and transfer of hydrogen atoms at solid/solution interfaces are fundamental to heterogeneous catalysis for chemical energy transformations and other processes. Reported here are electrochemical and spectroelectrochemical measurements of the thermodynamics of H-atom binding to nickel oxide electrodes, both the average and the distribution of NiO–H bond dissociation free energies (BDFEs). These are perhaps the first measurements of binding isotherms at non-metal electrodes. Remarkably, both the BDFEs and the non-Langmuirian isotherms are the same in water, acetonitrile, and dimethylformamide, and with different buffers and proton activities. Such medium independence of the BDFEs and isotherms has not been previously reported for any binary material. The medium independence supports the common use of computed hydrogen binding energies as intrinsic descriptors of surface reactivity, while the broadened isotherms add a level of complexity to such analyses. Furthermore, this work demonstrates the capability to derive key thermodynamic parameters at chemically reactive solid-liquid interfaces.

13 HYDRO ENERGY↗

A theoretical kinetic study of ĊH 3 + ṄH 2 : From electronic structure to NH 3 /CH 4 combustion modelling implications

Carbon–nitrogen interaction reactions play an important role in governing the reactivity of ammonia blended fuels. However, there remains uncertainties regarding their detailed reaction pathways and rate constants, hampering the development of high-fidelity chemical kinetic models. In this study, the kinetics of ĊH 3 + ṄH 2 , a key C–N interaction reaction in ammonia/methane blend combustion have been investigated. The potential energy surface has been explored using the high-level ANL0F method, yielding highly accurate stationary point energies that agree with ATcT values within 0.1 kcal mol –1 . Variable reaction coordinate transition state theory is used to treat the barrierless association and decomposition reaction channels, based on directly sampled radical-radical interaction energies at the CASPT2-F12(2e,2o)/cc-pVTZ-F12 level of theory. The minimum transitional mode numbers of states obtained are then coupled with the RRKM/master equation to calculate temperature- and pressure-dependent rate constants. Our a priori calculations capture available experimental measurements from the literature very well. The calculated rate constants have been incorporated into an NH 3 /CH 4 chemical kinetic model currently under development at the University of Galway. The effect of the updated kinetic data for ĊH 3 + ṄH 2 on model predicted NH 3 /CH 4 fuel reactivity is elucidated.

ab initio↗

Hydrated doped-BaZrO 3 proton conductors studied by positron annihilation lifetime spectroscopy

The study of defect chemistry for doped BaZrO 3 proton conductors is of particular interest because of defect interactions that can affect the proton conductivity of the material. Protons incorporated due to the material's hydration can be trapped by negatively charged immobile dopants, reducing proton mobility. The reduction of the proton conduction impedes using BaZrO 3 materials in energy conversion applications at intermediate temperatures (300°C – 600°C). The probing of proton trapping in doped BaZrO 3 is hindered by the limited availability of techniques sensitive to defect chemistries. In this work, we used positron annihilation lifetime spectroscopy (PALS) to study the defect chemistry of Y-doped and Sc-doped BaZrO 3 . Using a two-state positron trapping model we showed that PALS can be used to study the defect chemistry of hydrated dense proton conductors. Positron trapping rates and lifetimes were correlated with doping levels of the materials. Probability significance t-tests were carried out for PALS parameters to verify whether there are differences/similarities for various populations: non-doped/doped, level and type of doping, high temperature, and surface effects. Further, the results revealed that the initial doping generates a significant number of traps available for positrons. Doping in yttrium increased the positron trapping rate, while this effect was not observed with scandium. Low-temperature hydration affects specimens significantly inhibiting positron trapping at undoped BaZrO 3 material and highly doped specimens. Positronium formation in rough surface layers, and highly doped specimens was detected but does not exceed 1%.

36 MATERIALS SCIENCE↗

The Mobility of Mo during Microbially Mediated Ferrihydrite Phase Transformation

Molybdenum (Mo) is an essential nutrient for almost all organisms. However, at high concentrations, it can be toxic to animals and plants. This study investigated the interactions of Mo(VI) with iron oxyhydroxides during ferrihydrite bioreduction in the presence of the Fe(III)- reducing Geobacter sulfurreducens. Here, in this study, we showed that Mo concentration controlled ferrihydrite phase transformation, leading to Mo release. With the biotic reduction of ferrihydrite and Fe(II) production, Mo(VI) reduction and Mo(IV)O 2 formation were observed for the first time, which further immobilised Mo after surface adsorption of Mo(VI). At low Mo levels (Mo/Fe molar ratios of 1-2 %), sufficient Fe(II) adsorption onto ferrihydrite resulted in its transformation into magnetite nanoparticles (>80%, ~25 nm) which catalysed the reduction of Mo(VI) to form Mo(IV)O 2 and immobilised Mo. Contrastingly, at high Mo concentrations (Mo/Fe molar ratios of 5-10%), Mo(VI)O 4 2- adsorption onto ferrihydrite limited Fe(II) adsorption, subsequently less magnetite (<8-12%) formed while more goethite (~30- 50%, width & length > 15 & 100 nm, respectively) and siderite (~20-30%, width & length > 100 & 200 nm, respectively) with larger particle sizes formed instead, causing Mo(VI) release due to lower Mo adsorption. This study provides a comprehensive understanding of the interaction mechanisms among Geobacter sulfurreducens, Mo(VI), and iron oxyhydroxides, enabling predictions and controls of long-term Mo mobility and Fe mineral transformation under a variety of biogeochemical scenarios.

Geobacter sulfurreducens↗

Investigations into Spin- and Unpolarized Secondary Electron-Induced Reactions in Self-Assembled Monolayers of Cysteine

Cysteine is the simplest thiolated, chiral amino acid and is often used as the anchor for studies of self-assembled monolayers (SAMs) of complex biomolecules such as peptides. Understanding the interaction of SAMs of cysteine with low-energy secondary electrons (SEs) produced by X-rays can further our understanding of radiation damage in biomolecules. In particular, if the electrons are polarized, chiral-selective chemistry could have bearing on the origin of homochirality in nature. In the present paper, we use synchrotron radiation-based X-ray photoelectron spectroscopy to determine the changes that occur in the bonding of self-assembled layers of cysteine on gold as a result of soft X-ray irradiation. To investigate the possibility of chiral selectivity resulting from the interaction of low-energy, spin-polarized SEs (SPSEs), measurements were conducted on cysteine adsorbed on a 3 nm-thick gold layer deposited on a CoPt thin-film multilayer with perpendicular magnetic anisotropy. Time-dependent measurements of the C 1s, N 1s, O 1s, S 2p, and Au 4f core levels are used to follow the changes in surface chemistry and determine reaction cross-sections as a function of SE exposure. Analysis of the data results in cross-sections in the range of 5-7 Mb and suggests possible reaction pathways. Changing the magnetization direction of the CoPt multilayer produces SPSEs with opposite polarity. Some evidence of spin-dependent reactions is indicated but is inconclusive. Possible reasons for the discrepancy are posited.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Crustal Deformation and Gravitational Effects From Dynamic Ocean Mass Redistribution Impact Projected Sea‐Level Change

As the climate warms, associated changes in ocean dynamics will redistribute sea‐water mass within the ocean, contributing to relative sea‐level change. This mass redistribution will cause additional sea‐level changes due to gravitational self‐attraction, deformation of the solid Earth, and shifts in the Earth's rotation axis (GRD), which are not incorporated in sea‐level projections. Using CMIP6 climate model output, we quantify relative sea‐level changes induced by GRD from ocean‐dynamic mass loading through 2100. These effects act to amplify projected ocean‐dynamic sea‐level patterns, causing sea‐level rise in coastal regions, particularly along wide continental shelves and at high latitudes. On average, the magnitude of such GRD‐induced sea‐level change is equivalent to ∼15% of the signal due to dynamic ocean mass redistribution. Although our results show substantial inter‐model spread, they reveal that GRD‐induced relative sea‐level changes from ocean mass redistribution represent a non‐negligible component of regional sea‐level change and should be considered in projections.

58 GEOSCIENCES↗

Millisecond lifetimes and coherence times in 2D transmon qubits

Materials improvement is a powerful approach to reducing loss and decoherence in superconducting qubits, because such improvements can be readily translated to large-scale processors. Recent work improved transmon coherence by using tantalum as a base layer and sapphire as a substrate. The losses in these devices are dominated by two-level systems with comparable contributions from both the surface and bulk dielectrics, indicating that both must be tackled to achieve substantial improvements in the state of the art. Here we show that replacing the substrate with high-resistivity silicon markedly decreases the bulk substrate loss, enabling 2D transmons with time-averaged quality factors (Q avg ) of 9.7 × 10 6 across 45 qubits. For our best qubit, we achieve a Q avg of 1.5 × 10 7 , reaching a maximum Q of 2.5 × 10 7 , corresponding to a lifetime (T 1 ) up to 1.68 ms. This low loss also allows us to observe decoherence effects related to the Josephson junction, and we use an improved, low-contamination junction deposition to achieve Hahn echo coherence times (T 2E ) exceeding T 1 . We achieve these materials improvements without any modifications to the qubit architecture, allowing us to readily incorporate standard quantum control gates. Here, we demonstrate single-qubit gates with 99.994% fidelity. The tantalum-on-silicon platform comprises a simple material stack that can potentially be fabricated at the wafer scale and therefore can be readily translated to large-scale quantum processors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Restored Passivation after Complete Removal of Front Poly-Si Between the Grid in Poly-Si/SiO2 Front/Back Cells

This work explores the use of wet chemical etching to completely remove the front poly-Si layer between grid lines of a front/back poly-Si/SiO2 passivated contact device. The purpose of the work is to provide excellent passivation under the metal grid, but to also maximize Jsc by eliminating optical absorption in the front poly-Si. We show that after a high temperature anneal to distribute carriers in the poly-Si/SiO2/c-Si interface all of the poly-Si can be removed selectively with TMAH, using the SiO2 as an etch-stop layer. The etched surface can be repassivated back to its original level with the addition of a SiNx/Al2O3 stack grown on the preserved tunnelling oxide layer followed by a short forming gas anneal. Using symmetric 100 - 200 nm intrinsically doped poly-Si/SiO2 on textured n-type wafer templates we show absolute device efficiency enhancement from 15% to 21% by increasing the Jsc by 12 mA/cm2 after removing the front poly-Si and repassivating while effectively preserving the Voc, and FF of the device. IQE values are similar to PERC devices in the short wavelength range.

etching↗

Solvent structure and dynamics over Brønsted acid MWW zeolite nanosheets

In the liquid phase of heterogeneous catalysis, solvent plays an important role and governs the kinetics and thermodynamics of a reaction. Although it is often difficult to quantify the role of the solvent, it becomes particularly challenging when a zeolite is used as the catalyst. This difficulty arises from the complex nature of the liquid/zeolite interface and the different solvation environments around catalytically active sites. Here, we use ab initio molecular dynamics simulations to probe the local solvation structure and dynamics of methanol and water over MWW zeolite nanosheets with varying Brønsted acidity. We find that the zeolite framework and the number and location of the acid sites in the zeolite influence the structure and dynamics of the solvent. In particular, methanol is more likely to be in the vicinity of the aluminum (Al 3+ ) at the T4 site than at T1 due to easy accessibility. The methanol oxygen binds strongly to the Al at the T4 site, weakening the Al–O for the bridging acid site, which results in the formation of the silanol group, significantly reducing the acidity of the site. The behavior of methanol is in direct contrast to that of water, where protons can easily propagate from the zeolite to the solvent molecules regardless of the acid site location. Furthermore, our work provides molecular-level insights into how solvent interacts with zeolite surfaces, leading to an improved understanding of the catalytic site in the MWW zeolite nanosheet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The impact of helium on plasma-driven hydrogen permeation and implications for direct internal recycling in the fusion fuel cycle

Abstract Metal foil pumps (MFPs) are the leading technology for direct internal recycling (DIR) of hydrogen isotopes from the plasma exhaust in future fusion plants. MFPs rely on the concept of superpermeation, where superthermal H atoms directly absorb into the metal foil, rapidly diffuse, and desorb downstream. To date, studies of superpermeation have predominantly employed either pure hydrogen or in some cases trace levels of impurities. The plasma exhaust is expected to contain just ∼1% helium, but in DIR the source gas would be enriched in helium as hydrogen isotopes are extracted. In this work, we explore the impact of helium on hydrogen superpermeation at low temperature (75 °C–200 °C) using Pd-based foils. To first order, the flux scaled linearly with the hydrogen mole fraction. Stable permeation was observed until the helium fraction reached ∼80%, where the flux began to decline slowly with time. In addition, short term (1–5 min) exposure to pure helium plasma significantly attenuated subsequent hydrogen plasma permeation, and the degree was more dramatic at elevated temperature. This attenuation was correlated with He retention in the foils, which was detected by time-of-flight secondary ion mass spectrometry at low levels (<0.1 at. %) and limited to the near surface (<10 nm). Similar trends were observed among all alloys (Pd, PdAg, PdCu), and the foils were restored to full performance with an Ar + sputter clean. The potential for helium plasma exposure to impact MFP performance under these conditions has not been previously reported, and these findings have significant implications to the design and implementation of practical DIR systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Microscopic Origin of Polarization Charges at Ga N / ( Al , Ga ) N Interfaces

Ga⁢N/(Al,Ga)⁢N heterojunctions are at the heart of high-electron-mobility transistors that are being adopted for high-power and high-frequency applications. The strong polarization fields present at this interface significantly enhance the density of the two-dimensional electron gas (2DEG) that is confined on the Ga⁢ N side of the junction. The microscopic origin of these electrons has been debated over the years: after excluding that they would be contributed by bulk donors, a model that identifies surface states on the (Al, Ga)⁢N surface as the source of electrons has become widely adopted. Recently, it has become clear, however, that the measured density of surface states is insufficient to account for the high electron density in the 2DEG. Here we demonstrate, based on state-of-the-art first-principles calculations, that the source of electrons is intrinsic to the overall structure and that the negative charge in the 2DEG is balanced by fixed charge on the surface. We perform a rigorous study of polarization, using our recently developed methodology for quantifying polarization fields within the finite-sized systems that can be addressed with density-functional calculations. The results show that the electrons that appear in the 2DEG originate locally at the interface, and that the net charge at the interface is predominantly compensated by fixed charge on the surface, rather than surface states. We elucidate the source of this fixed charge and associate it with surface reconstructions or the presence of heterovalent impurities (such as oxygen). Our results force a reassessment of the impact of surface states on the density of the 2DEG: rather than serving as a supply of electrons, the surface states mainly act to pin the Fermi level. Our conclusions allow a fresh interpretation of experimental observations and allow devising guidelines for optimizing carrier densities in the 2DEG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Prediction of spin polarized Fermi arcs in quasiparticle interference in CeBi

We predict that CeBi in the ferromagnetic state is a Weyl semimetal. Our calculations within density functional theory show the existence of two pairs of Weyl nodes on the momentum path (0,0,k z ) at 15meV above and 100meV below the Fermi level. Two corresponding Fermi arcs are obtained on surfaces of mirror-symmetric (010)-oriented slabs at E=15meV and both arcs are interrupted into three segments due to hybridization with a set of trivial surface bands. By studying the spin texture of surface states, we find the two Fermi arcs are strongly spin polarized but in opposite directions, which can be detected by spin-polarized ARPES measurements. Here, our theoretical study of quasiparticle interference (QPI) for a nonmagnetic impurity at the Bi site also reveals several features related to the Fermi arcs. Specifically, we predict that the spin polarization of the Fermi arcs leads to a bifurcation-shaped feature only in the spin-dependent QPI spectrum, serving as a fingerprint of the Weyl nodes.

36 MATERIALS SCIENCE↗