Local Field Research Articles

Quantum delocalization, structural order, and density response of the strongly coupled electron liquid

We investigate the impact of electronic correlations and quantum delocalization onto the static structure factor and static density response function of the strongly coupled electron liquid. In contrast to a classical system, the density response of the electron liquid vanishes on small length scales due to quantum delocalization effects, which we rigorously quantify in terms of imaginary-time correlation functions and dynamic Matsubara response functions. This allows us to analyze the interplay of structural order and dynamic quantum effects as it manifests itself in the dynamic Matsubara local field correction. Finally, we identify an effective electronic attraction in the spin-offdiagonal static density response when the wavelength of the perturbation is commensurate with the average interparticle distance.

A 0.00179 mm2/Ch Chopper-Stabilized TDMA Neural Recording System With Dynamic EOV Cancellation and Predictive Mixed-Signal Impedance Boosting.

This article presents a digitally-assisted multi-channel neural recording system. The system uses a 16-channel chopper-stabilized Time Division Multiple Access (TDMA) scheme to record multiplexed neural signals into a single shared analog front end (AFE). The choppers reduce the total integrated noise across the modulated spectrum by 2.4 × and 4.3 × in Local Field Potential (LFP) and Action Potential (AP) bands, respectively. In addition, a novel impedance booster based on Sign-Sign least mean squares (LMS) adaptive filter (AF) predicts the input signal and pre-charges the AC-coupling capacitors. The impedance booster module increases the AFE input impedance by a factor of 39 × with a 7.1% increase in area. The proposed system obviates the need for on-chip digital demodulation, filtering, and remodulation normally required to extract Electrode Offset Voltages (EOV) from multiplexed neural signals, thereby achieving 3.6 × and 2.8 × savings in both area and power, respectively, in the EOV filter module. The Sign-Sign LMS AF is reused to determine the system loop gain, which relaxes the feedback DAC accuracy requirements and saves 10.1 × in power compared to conventional oversampled DAC truncation-error ΔΣ-modulator. The proposed SoC is designed and fabricated in 65 nm CMOS, and each channel occupies 0.00179 mm2 of active area. Each channel consumes 5.11 μW of power while achieving 2.19 μVrms and 2.4 μVrms of input referred noise (IRN) over AP and LFP bands. The resulting AP band noise efficiency factor (NEF) is 1.8. The proposed system is verified with acute in-vivo recordings in a Sprague-Dawley rat using parylene C based thin-film platinum nanorod microelectrodes.

Serotonin transporter knockout in rats reduces beta- and gamma-band functional connectivity between the orbitofrontal cortex and amygdala during auditory discrimination.

The orbitofrontal cortex and amygdala collaborate in outcome-guided decision-making through reciprocal projections. While serotonin transporter knockout (SERT-/-) rodents show changes in outcome-guided decision-making, and in orbitofrontal cortex and amygdala neuronal activity, it remains unclear whether SERT genotype modulates orbitofrontal cortex-amygdala synchronization. We trained SERT-/- and SERT+/+ male rats to execute a task requiring to discriminate between two auditory stimuli, one predictive of a reward (CS+) and the other not (CS-), by responding through nose pokes in opposite-side ports. Overall, task acquisition was not influenced by genotype. Next, we simultaneously recorded local field potentials in the orbitofrontal cortex and amygdala of both hemispheres while the rats performed the task. Behaviorally, SERT-/- rats showed a nonsignificant trend for more accurate responses to the CS-. Electrophysiologically, orbitofrontal cortex-amygdala synchronization in the beta and gamma frequency bands during response selection was significantly reduced and associated with decreased hubness and clustering coefficient in both regions in SERT-/- rats compared to SERT+/+ rats. Conversely, theta synchronization at the time of behavioral response in the port associated with reward was similar in both genotypes. Together, our findings reveal the modulation by SERT genotype of the orbitofrontal cortex-amygdala functional connectivity during an auditory discrimination task.

A novel hybrid Wireless Integrated Sensing Detector for simultaneous EEG and MRI (WISDEM).

Concurrent recording of EEG/fMRI signals reveals cross-scale neurovascular dynamics that are crucial for elucidating fundamental linkage between function and behaviors. However, MRI scanners generate tremendous artifacts for EEG detection. Despite existing denoising methods, cabled connections to EEG receivers are susceptible to environmental fluctuations inside MRI scanners, creating baseline drifts that complicate EEG signal retrieval from the noisy background. Here, a Wireless Integrated Sensing Detector for simultaneous EEG and MRI (WISDEM) is developed to encode fMRI and EEG signals on distinct sidebands of the detector oscillation carrier wave for detection by a standard MRI console over the entire duration of fMRI sequence. Local field potential (LFP) and fMRI maps are retrieved through low-pass and high-pass filtering of frequency-demodulate signals. From optogenetically-stimulated somatosensory cortex, the positive correlation between evoked LFP and fMRI signals validates strong neurovascular coupling, enabling cross-scale brain mapping with this 2-in-1 transducer as a research and diagnostic tool.

Ferroelectric Al0.85Sc0.15N and Hf0.5Zr0.5O2 Domain Switching Dynamics.

The capability to reliably program partial polarization states with nanosecond programming speed and femtojoule energies per bit in ferroelectrics makes them an ideal candidate to realize multibit memory elements for high-density crossbar arrays, which could enable neural network models with a large number of parameters at the edge. However, a thorough understanding of the domain switching dynamics involved in the polarization reversal is required to achieve full control of the multibit capability. Transient current integration measurements are adopted to investigate the domain dynamics in aluminum scandium nitride (Al0.85Sc0.15N) and hafnium zirconium oxide (Hf0.5Zr0.5O2). The switching dynamics are correlated to the crystal structure of the films. The contributions of domain nucleation and domain wall motion are decoupled by analyzing the rate of change of the time-dependent normalized switched polarization. Thermally activated creep domain wall motion characterizes the Al0.85Sc0.15N switching dynamics. The statistics of independently nucleating domains and the domain wall creep motion in Hf0.5Zr0.5O2 are associated with the spatially inhomogeneous distribution of local switching field due to polymorphism, absence of preferential crystallite orientation, as well as defects and charges that can be located at the grain boundaries. The c-axis texture, single-phase nature, and strong likelihood of less fabrication process-induced defects contribute to the homogeneity of the local switching field in Al0.85Sc0.15N. Nonetheless, defects generated and redistributed upon bipolar electric field switching cycling result in Al0.85Sc0.15N domain wall pinning. The wake-up effect in Hf0.5Zr0.5O2 is explained thorough the continuous addition of switchable regions associated with two independent distributions of characteristic switching times.

An advanced 3D DNA nanoplatform for spatiotemporally confined enhanced dual-mode biosensing MicroRNA in cancer cell

Dual-mode signal output platforms have demonstrated considerable promise due to their improved anti-interference capability and inherent signal self-correction. Nevertheless, traditional discrete-distributed signal probes often encounter significant drawbacks, including limited mass transfer efficiency, diminished signal strength, and instability in intricate biochemical environments. In response to these challenges, a scalable and hyper-compacted 3D DNA nanoplatform resembling “periodic focusing heliostat” has been developed for synergistically enhanced fluorescence (FL) and surface-enhanced Raman spectroscopy (SERS) biosensing of miRNA in cancer cells. Our approach utilized a distinctive assembly strategy integrating gold nanostars (GNS) as fundamental “heliostat units” linked by palindromic DNA sequences to facilitate each other hand-in-hand cascade alignment and condensed into large scale nanostructures. This configuration was further augmented by the incorporation of gold nanoparticles (GNP) via strong Au–S bonds, resulting in a sturdy framework for improved signal transduction. The initiation of this assembly process was mediated by the hybridization of dsDNA to miRNA-21, which served as a primer for polymerization and nicking reactions, thus generating a multifunctional T2 probe. This probe is intricately designed with three distinct parts: a 3′-palindromic end for structural integrity, a central region for capturing SERS-active probes (Cy3-P2), and a 5′-segment for attaching fluorescence reporters. Upon integration T2 into the GNS-based heliostat unit, it promotes palindromic arm-induced aggregation and plasma exciton coupling between plasma nanoparticles and signal transduction tags. This clustered arrangement creates a high-density “hot spot” array that maximizes the local electromagnetic fields necessary for enhanced SERS and FL response. This superstructure supports enhanced aggregation-induced signal amplification for both SERS and FL, offering exceptional sensitivity with LOD as low as 0.0306 pM and 0.409 pM. The efficacy of this method was demonstrated in the evaluation of miRNA-21 in various cancer cell lines.

Local Electric Field Accelerates Zn2+ Diffusion Kinetics for Zn‐V Battery

AbstractVanadium‐based aqueous zinc‐ion batteries (AZIBs) exhibit significant potential for large‐scale energy storage applications, attributed to their inherent safety characteristics. Addressing the slow transport kinetics of divalent Zn2+ within the cathode lattice, thereby enhancing the rate capability and stability, is essential for the Zn‐V battery system. In this study, a local electric field (LEF) strategy is introduced to accelerate the Zn2+ diffusion by creating abundant oxygen vacancies (Ov) in V2O5. Comprehensive characterization and density functional theory (DFT) calculations reveal the formation of the Ov induced atomic‐level donor‐acceptor couple configuration, verify and visualize the LEF. The fabricated LEF‐enhanced vanadium oxide (LEF‐VO) exhibits exceptional rate capability, achieving 338.3 mA h g−1 at a current density of 10 A g−1, and maintaining 66.4% of its capacity over a range from 0.2 to 20 A g−1. Furthermore, the influence of the LEF on expediting Zn2+ diffusion kinetics is elucidated, correlating to the electrical force. This novel LEF approach offers valuable insights for advancing high‐rate cathode materials.

Multitask learning of a biophysically-detailed neuron model.

The human brain operates at multiple levels, from molecules to circuits, and understanding these complex processes requires integrated research efforts. Simulating biophysically-detailed neuron models is a computationally expensive but effective method for studying local neural circuits. Recent innovations have shown that artificial neural networks (ANNs) can accurately predict the behavior of these detailed models in terms of spikes, electrical potentials, and optical readouts. While these methods have the potential to accelerate large network simulations by several orders of magnitude compared to conventional differential equation based modelling, they currently only predict voltage outputs for the soma or a select few neuron compartments. Our novel approach, based on enhanced state-of-the-art architectures for multitask learning (MTL), allows for the simultaneous prediction of membrane potentials in each compartment of a neuron model, at a speed of up to two orders of magnitude faster than classical simulation methods. By predicting all membrane potentials together, our approach not only allows for comparison of model output with a wider range of experimental recordings (patch-electrode, voltage-sensitive dye imaging), it also provides the first stepping stone towards predicting local field potentials (LFPs), electroencephalogram (EEG) signals, and magnetoencephalography (MEG) signals from ANN-based simulations. While LFP and EEG are an important downstream application, the main focus of this paper lies in predicting dendritic voltages within each compartment to capture the entire electrophysiology of a biophysically-detailed neuron model. It further presents a challenging benchmark for MTL architectures due to the large amount of data involved, the presence of correlations between neighbouring compartments, and the non-Gaussian distribution of membrane potentials.

Spatial transcriptomics at the brain-electrode interface in rat motor cortex and the relationship to recording quality

Study of the foreign body reaction to implanted electrodes in the brain is an important area of research for the future development of neuroprostheses and experimental electrophysiology. After electrode implantation in the brain, microglial activation, reactive astrogliosis, and neuronal cell death create an environment immediately surrounding the electrode that is significantly altered from its homeostatic state. Objective. To uncover physiological changes potentially affecting device function and longevity, spatial transcriptomics (ST) was implemented to identify changes in gene expression driven by electrode implantation and compare this differential gene expression to traditional metrics of glial reactivity, neuronal loss, and electrophysiological recording quality. Approach. For these experiments, rats were chronically implanted with functional Michigan-style microelectrode arrays, from which electrophysiological recordings (multi-unit activity, local field potential) were taken over a six-week time course. Brain tissue cryosections surrounding each electrode were then mounted for ST processing. The tissue was immunolabeled for neurons and astrocytes, which provided both a spatial reference for ST and a quantitative measure of glial fibrillary acidic protein and neuronal nuclei immunolabeling surrounding each implant. Main results. Results from rat motor cortex within 300 µm of the implanted electrodes at 24 h, 1 week, and 6 weeks post-implantation showed up to 553 significantly differentially expressed (DE) genes between implanted and non-implanted tissue sections. Regression on the significant DE genes identified the 6–7 genes that had the strongest relationship to histological and electrophysiological metrics, revealing potential candidate biomarkers of recording quality and the tissue response to implanted electrodes. Significance. Our analysis has shed new light onto the potential mechanisms involved in the tissue response to implanted electrodes while generating hypotheses regarding potential biomarkers related to recorded signal quality. A new approach has been developed to understand the tissue response to electrodes implanted in the brain using genes identified through transcriptomics, and to screen those results for potential relationships with functional outcomes.

Application of Gap Mode Ultrasensitive P-GERTs in SERS-Based Rapid Detection

In surface-enhanced Raman scattering (SERS) detection research, the shape, structure, surface modification, and material selection of nanoparticles can significantly impact the SERS intensity. Petal-like gap-enhanced Raman tags (P-GERTs) possess numerous sharp tips and edges, which generate localized electric field enhancements, further amplifying the electric field enhancement effect on neighboring molecules and enhancing the SERS signal. Additionally, the surface of P-GERTs can be modified with functional molecules, enabling their application in the detection of disease biomarkers. Using COVID-19 as an example, the performance of P-GERTs in disease biomarker detection was validated, demonstrating that the signal intensity of this probe can reach 55 times that of regular gold nanoparticles and 36.7 times that of smooth shell gap-enhanced Raman tags (S-GERTs). Furthermore, in combination with magnetically retrievable magnetic bead substrates, the N-protein antigen was specifically detected in a one-step process. N-protein was detected within 15 min using a portable Raman spectrometer. The limit of detection (LOD) for the standard sample was 4.28 pg/mL, and the LOD for the actual throat swab sample system was 25.4 pg/mL. This workflow can be extended to the detection of other biomarkers, making it widely applicable.

Highly sensitive near-field leakage-enhanced optical fiber SPR sensor based on gold nanoarrays modulation

A novel near-field leakage-enhanced optical fiber surface plasmon resonance (NLF-SPR) sensor based on the synergistic sensitization of cuboid gold nanoarrays and WSe2 film is proposed for the first time to our knowledge. The sensor is composed of a side-polished multimode fiber, a continuous gold film, a continuous tungsten selenide (WSe2) film, and well-arranged cuboid gold nanoarrays. The sensor leverages the high carrier mobility characteristic of the WSe2 film, the near-field leakage enhancement arising from the nanoarrays structure, and the localized electric field enhancement property introduced by nanotips to enhance the refractive index sensitivity. In order to optimize the spectral characteristic, the modulation of electric field distribution and spectral characteristic by the structural parameters of gold nanoarrays is investigated through three-dimensional (3D) finite element simulation. Results show that in the refractive index range of 1.3332–1.3432 refractive index unit (RIU), the average sensitivity of the NLF-SPR sensor can reach up to 10108 nm/RIU, and the highest sensitivity can reach up to 14692.46 nm/RIU. The average sensitivity and the highest sensitivity are 1.87 times and 2.56 times higher, respectively, than those of the side-polished fiber SPR sensor with a monolayer gold film. Furthermore, the experimental results demonstrate that the near-field leakage enhancement introduced by gold nanoarrays improves the performance of the fiber SPR sensor, resulting in a 49.3 % increment in sensitivity. The experimental results are in agreement with the trend of the simulation results. Even better performance improvements have been achieved compared to existing methods and a more flexible approach to performance tuning is provided. With the maturity and development of various nanoarray processing techniques such as focused ion beam, electron beam lithography, and nanoimprint lithography, the proposed NLF-SPR sensor has the potential to be fabricated on a large scale and is expected to be widely employed in biomedical, clinical applications, and other fields.

Neuromodulatory Compensation of Cortical Neural Activity on Electrodeposited Pt/Ir Modified Microelectrode Arrays for Temperature Transients.

Temperature has a profound influence on various neuromodulation processes and has emerged as a focal point. However, the effects of acute environmental temperature fluctuations on cultured cortical networks have been inadequately elucidated. To bridge this gap, we have developed a brain-on-a-chip platform integrating cortical networks and electrodeposited Pt/Ir modified microelectrode arrays (MEAs) with 3D-printed bear-shaped triple chambers, facilitating control of temperature transients. This innovative system administers thermal stimuli while concurrently monitoring neuronal activity, including spikes and local field potentials, from 60 microelectrodes (diameter: 30 μm; impedance: 9.34 ± 1.37 kΩ; and phase delay: -45.26 ± 2.85°). Temperature transitions of approximately ±10 °C/s were applied to cortical networks on MEAs via in situ perfusion within the triple chambers. Subsequently, we examined the spatiotemporal dynamics of the brain-on-a-chip under temperature regulation at both the group level (neuronal population) and their interactions (network dynamics) and the individual level (cellular activity). Specifically, we found that after the temperature reduction neurons enhanced the overall information transmission efficiency of the network through synchronous firing to compensate for the decreased efficiency of single-cell level information transmission, in contrast to temperature elevation. By leveraging the integration of high-performance MEAs with perfusion chambers, this investigation provides a comprehensive understanding of the impact of temperature on the spatiotemporal dynamics of neural networks, thereby facilitating future exploration of the intricate interplay between temperature and brain function.

Spiking Laguerre Volterra networks—predicting neuronal activity from local field potentials

Objective. Understanding the generative mechanism between local field potentials (LFP) and neuronal spiking activity is a crucial step for understanding information processing in the brain. Up to now, most approaches have relied on simply quantifying the coupling between LFP and spikes. However, very few have managed to predict the exact timing of spike occurrence based on LFP variations. Approach. Here, we fill this gap by proposing novel spiking Laguerre–Volterra network (sLVN) models to describe the dynamic LFP-spike relationship. Compared to conventional artificial neural networks, the sLVNs are interpretable models that provide explainable features of the underlying dynamics. Main results. The proposed networks were applied on extracellular microelectrode recordings of Parkinson’s Disease patients during deep brain stimulation (DBS) surgery. Based on the predictability of the LFP-spike pairs, we detected three neuronal populations with unique signal characteristics and sLVN model features. Significance. These clusters were indirectly associated with motor score improvement following DBS surgery, warranting further investigation into the potential of spiking activity predictability as an intraoperative biomarker for optimal DBS lead placement.

Deliberative Behaviors and Prefrontal-Hippocampal Coupling are Disrupted in a Rat Model of Fetal Alcohol Spectrum Disorders.

Fetal alcohol spectrum disorders (FASDs) are characterized by a range of physical, cognitive, and behavioral impairments. Determining how temporally specific alcohol exposure (AE) affects neural circuits is crucial to understanding the FASD phenotype. Third trimester AE can be modeled in rats by administering alcohol during the first two postnatal weeks, which damages the medial prefrontal cortex (mPFC), thalamic nucleus reuniens, and hippocampus (HPC), structures whose functional interactions are required for working memory and executive function. Therefore, we hypothesized that AE during this period would impair working memory, disrupt choice behaviors, and alter mPFC-HPC oscillatory synchrony. To test this hypothesis, we recorded local field potentials from the mPFC and dorsal HPC as AE and sham intubated (SI) rats performed a spatial working memory task in adulthood and implemented algorithms to detect vicarious trial and errors (VTEs), behaviors associated with deliberative decision-making. We found that, compared to the SI group, the AE group performed fewer VTEs and demonstrated a disturbed relationship between VTEs and choice outcomes, while spatial working memory was unimpaired. This behavioral disruption was accompanied by alterations to mPFC and HPC oscillatory activity in the theta and beta bands, respectively, and a reduced prevalence of mPFC-HPC synchronous events. When trained on multiple behavioral variables, a machine learning algorithm could accurately predict whether rats were in the AE or SI group, thus characterizing a potential phenotype following third trimester AE. Together, these findings indicate that third trimester AE disrupts mPFC-HPC oscillatory interactions and choice behaviors.

Solvation vs concentration fluctuations: confined dilute electrolytes near demixing at constant potential

In a recent paper, the effect of concentration fluctuations in a simple fully symmetric model of dilute electrolyte, confined between two planar electrodes, was investigated using constant charge simulations in the vicinity of the solute-solvent demixing transition. In agreement with previous theoretical findings it was shown that the total capacitance was enhanced by the occurrence of concentration fluctuations. In this work we will resort to constant potential simulations to show that the same effect is to be found in the differential capacitance. Additionally, here we will consider the effects of ion solvation by a polar solvent modelled by TIP4P/2005 water. Finally, the original fully symmetric ionic solute will be replaced by a three-site coarse grained model for a well know room temperature ionic liquid, 1-butyl-3-methyl-imidazolium tetrafluoroborate ([BMI] + [BF 4 ] − )). Our results show the presence of strong local fields within the capacitor due to incomplete local screening, and a marked asymmetry in the charge distribution. The expected capacity enhancement due to concentration fluctuations is completely mitigated by solvation effects and the response of the polar solvent to the external field.

Patterns of neural activity in prelimbic cortex neurons correlate with attentional behavior in the rodent continuous performance test.

Sustained attention, the ability to focus on a stimulus or task over extended periods, is crucial for higher level cognition, and is impaired in individuals diagnosed with neuropsychiatric and neurodevelopmental disorders, including attention-deficit/hyperactivity disorder, schizophrenia, and depression. Translational tasks like the rodent continuous performance test (rCPT) can be used to study the cellular mechanisms underlying sustained attention. Accumulating evidence points to a role for the prelimbic cortex (PrL) in sustained attention, as electrophysiological single unit and local field (LFPs) recordings reflect changes in neural activity in the PrL in mice performing sustained attention tasks. While the evidence correlating PrL electrical activity with sustained attention is compelling, limitations inherent to electrophysiological recording techniques, including low sampling in single unit recordings and source ambivalence for LFPs, impede the ability to fully resolve the cellular mechanisms in the PrL that contribute to sustained attention. In vivo endoscopic calcium imaging using genetically encoded calcium sensors in behaving animals can address these questions by simultaneously recording up to hundreds of neurons at single cell resolution. Here, we used in vivo endoscopic calcium imaging to record patterns of neuronal activity in PrL neurons using the genetically encoded calcium sensor GCaMP6f in mice performing the rCPT at three timepoints requiring differing levels of cognitive demand and task proficiency. A higher proportion of PrL neurons were recruited during correct responses in sessions requiring high cognitive demand and task proficiency, and mice intercalated non-responsive-disengaged periods with responsive-engaged periods that resemble attention lapses. During disengaged periods, the correlation of calcium activity between PrL neurons was higher compared to engaged periods, suggesting a neuronal network state change during attention lapses in the PrL. Overall, these findings illustrate that cognitive demand, task proficiency, and task engagement differentially recruit activity in a subset of PrL neurons during sustained attention.

Local Excitation of Kagome Spin Ice Magnetism Seen by Scanning Tunneling Microscopy.

The kagome spin ice can host frustrated magnetic excitations by flipping its local spin. Under an inelastic tunneling condition, the tip in a scanning tunneling microscope can flip the local spin, and we apply this technique to kagome metal HoAgGe with a long-range ordered spin ice ground state. Away from defects, we discover a pair of pronounced dips in the local tunneling spectrum at symmetrical bias voltages with negative intensity values, serving as a striking inelastic tunneling signal. This signal disappears above the spin ice formation temperature and has a dependence on the magnetic fields, demonstrating its intimate relation with the spin ice magnetism. We provide a two-level spin-flip model to explain the tunneling dips considering the spin ice magnetism under spin-orbit coupling. Our results uncover a local emergent excitation of spin ice magnetism in a kagome metal, suggesting that local electrical field induced spin flip climbs over a barrier caused by spin-orbital locking.

Functional architecture of intracellular oscillations in hippocampal dendrites

Fast electrical signaling in dendrites is central to neural computations that support adaptive behaviors. Conventional techniques lack temporal and spatial resolution and the ability to track underlying membrane potential dynamics present across the complex three-dimensional dendritic arbor in vivo. Here, we perform fast two-photon imaging of dendritic and somatic membrane potential dynamics in single pyramidal cells in the CA1 region of the mouse hippocampus during awake behavior. We study the dynamics of subthreshold membrane potential and suprathreshold dendritic events throughout the dendritic arbor in vivo by combining voltage imaging with simultaneous local field potential recording, post hoc morphological reconstruction, and a spatial navigation task. We systematically quantify the modulation of local event rates by locomotion in distinct dendritic regions, report an advancing gradient of dendritic theta phase along the basal-tuft axis, and describe a predominant hyperpolarization of the dendritic arbor during sharp-wave ripples. Finally, we find that spatial tuning of dendritic representations dynamically reorganizes following place field formation. Our data reveal how the organization of electrical signaling in dendrites maps onto the anatomy of the dendritic tree across behavior, oscillatory network, and functional cell states.

Ab initio density response and local field factor of warm dense hydrogen

We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to the strongly compressed case. The full dynamic treatment of electrons and protons on the same footing allows us to rigorously quantify both electronic and ionic exchange–correlation effects in the system, and to compare the results with those of earlier incomplete models such as the archetypal uniform electron gas or electrons in a fixed ion snapshot potential that do not take into account the interplay between the two constituents. The full electronic density response is highly sensitive to electronic localization around the ions, and our results constitute unambiguous predictions for upcoming X-ray Thomson scattering experiments with hydrogen jets and fusion plasmas. All PIMC results are made freely available and can be used directly for a gamut of applications, including inertial confinement fusion calculations and the modeling of dense astrophysical objects. Moreover, they constitute invaluable benchmark data for approximate but computationally less demanding approaches such as density functional theory or PIMC within the fixed-node approximation.

Enhancing the dipole ring of hexagonal boron nitride nanomesh by surface alloying

Surface templating by electrostatic surface potentials is the least invasive way to design large-scale artificial nanostructures. However, generating sufficiently large potential gradients remains challenging. Here, we lay the groundwork for significantly enhancing local electrostatic fields by chemical modification of the surface. We consider the hexagonal boron nitride (h-BN) nanomesh on Rh(111), which already exhibits small surface potential gradients between its pore and wire regions. Using photoemission spectroscopy, we show that adding Au atoms to the Rh(111) surface layer leads to a local migration of Au atoms below the wire regions of the nanomesh. This significantly increases the local work function difference between the pore and wire regions that can be quantified experimentally by the changes in the h-BN valence band structure. Using density functional theory, we identify an electron transfer from Rh to Au as the microscopic origin for the local enhancement of potential gradients within the h-BN nanomesh.