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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

MamO Is a Repurposed Serine Protease that Promotes Magnetite Biomineralization through Direct Transition Metal Binding in Magnetotactic Bacteria

Many living organisms transform inorganic atoms into highly ordered crystalline materials. An elegant example of such biomineralization processes is the production of nano-scale magnetic crystals in magnetotactic bacteria. Previous studies have implicated the involvement of two putative serine proteases, MamE and MamO, during the early stages of magnetite formation in Magnetospirillum magneticum AMB-1. Here, using genetic analysis and X-ray crystallography, we show that MamO has a degenerate active site, rendering it incapable of protease activity. Instead, MamO promotes magnetosome formation through two genetically distinct, noncatalytic activities: activation of MamE-dependent proteolysis of biomineralization factors and direct binding to transition metal ions. By solving the structure of the protease domain bound to a metal ion, we identify a surface-exposed di-histidine motif in MamO that contributes to metal binding and show that it is required to initiate biomineralization in vivo. Finally, we find that pseudoproteases are widespread in magnetotactic bacteria and that they have evolved independently in three separate taxa. In conclusion, our results highlight the versatility of protein scaffolds in accommodating new biochemical activities and provide unprecedented insight into the earliest stages of biomineralization.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

MODELING THE INITIATION OF THE 2006 DECEMBER 13 CORONAL MASS EJECTION IN AR 10930: THE STRUCTURE AND DYNAMICS OF THE ERUPTING FLUX ROPE

We carry out a 3D magnetohydrodynamic simulation to model the initiation of the coronal mass ejection (CME) on 2006 December 13 in the emerging δ -sunspot active region NOAA 10930. The setup of the simulation is similar to a previous simulation by Fan, but with a significantly widened simulation domain to accommodate the wide CME. The simulation shows that the CME can result from the emergence of a east–west oriented twisted flux rope whose positive, following emerging pole corresponds to the observed positive rotating sunspot emerging against the southern edge of the dominant pre-existing negative sunspot. The erupting flux rope in the simulation accelerates to a terminal speed that exceeds 1500 km s{sup −1} and undergoes a counter-clockwise rotation of nearly 180° such that its front and flanks all exhibit southward directed magnetic fields, explaining the observed southward magnetic field in the magnetic cloud impacting the Earth. With continued driving of flux emergence, the source region coronal magnetic field also shows the reformation of a coronal flux rope underlying the flare current sheet of the erupting flux rope, ready for a second eruption. This may explain the build up for another X-class eruptive flare that occurred the following day from the same region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Role of Intradomain Heterogeneity on Ion and Polymer Dynamics in Block Polymer Electrolytes: Investigating Interfacial Mobility and Ion-Specific Dynamics and Transport

Block polymers show promise as solid-state battery electrolytes due to the optimization of conductive and mechanical properties enabled via tuning of block chemistry and length. We investigate a polystyrene-block-poly(oligo-oxyethylene methacrylate) (PS-b-POEM) electrolyte doped with various lithium salts to investigate the role of molecular structure on ion transport properties and on local ion dynamics and associations. Anion charge becomes more delocalized with increasing size, reducing the coupling between salt ions while increasing coupling between ion and polymer chain motions and creating a more mobile overall environment. We observe support for this ion-polymer coupling via 1 H, 7 Li and 19 F NMR spectroscopy, from which we obtain ion-specific mobility transition temperatures that differ from the polymer glass transition temperature. We also note faster transport and weaker local energetic interactions with anion size using temperature-dependent NMR diffusometry. 1 H NMR spectroscopy further elucidates polymer chain dynamics and enables quantification of the temperature-dependent fraction of the conducting block that is immobile near the PS-POEM domain interface. As a result, NMR thus represents a species-specific and timescale-specific platform to quantify phase and interface behavior, and to correlate ion-specific transport with polymer chain dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

How lasing happens in CsPbBr 3 perovskite nanowires

Lead halide perovskites are emerging as an excellent material platform for optoelectronic processes. There have been extensive discussions on lasing, polariton formation, and nonlinear processes in this material system, but the underlying mechanism remains unknown. Here we probe lasing from CsPbBr 3 perovskite nanowires with picosecond (ps) time resolution and show that lasing originates from stimulated emission of an electron-hole plasma. We observe an anomalous blue-shifting of the lasing gain profile with time up to 25 ps, and assign this as a signature for lasing involving plasmon emission. The time domain view provides an ultra-sensitive probe of many-body physics which was obscured in previous time-integrated measurements of lasing from lead halide perovskite nanowires.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Magnetic Control of Soft Chiral Phonons in PbTe

We report PbTe crystals have a soft transverse optical phonon mode in the terahertz frequency range, which is known to efficiently decay into heat-carrying acoustic phonons, resulting in anomalously low thermal conductivity. Here, we studied this phonon via polarization-dependent terahertz spectroscopy. We observed softening of this mode with decreasing temperature, indicative of incipient ferroelectricity, which we explain through a model including strong anharmonicity with a quartic displacement term. In magnetic fields up to 25 T, the phonon mode splits into two modes with opposite handedness, exhibiting circular dichroism. Their frequencies display Zeeman splitting together with an overall diamagnetic shift with increasing magnetic field. Using a group-theoretical approach, we demonstrate that these observations are the result of magnetic field-induced morphic changes in the crystal symmetries through the Lorentz force exerted on the lattice ions. Thus, our Letter reveals a novel process of controlling phonon properties in a soft ionic lattice by a strong magnetic field.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Integrating Electromagnetic Acoustic Transducers in a Modular Robotic Gripper for Inspecting Tubular Components

Tubular structures are critical components in infrastructure such as power plants. Throughout their life, they are subjected to extreme conditions or suffer from defects such as corrosion and cracks. Although regular inspection of these components is necessary, such inspection is limited by safety-related risks and limited access for human inspection. Robots can provide a solution for automatic inspection. The main challenge, however, lies in integrating sensors for nondestructive evaluation with robotic platforms. As part of developing a versatile lizard-inspired tube inspector robot, in this study the authors propose to integrate electromagnetic acoustic transducers into a modular robotic gripper for use in automated ultrasonic inspection. In particular, spiral coils with cylindrical magnets are integrated into a novel friction-based gripper to excite Lamb waves in thin cylindrical structures. To evaluate the performance of the integrated sensors, the gripper was attached to a robotic arm manipulator and tested on pipes of different outer diameters. Two sets of tests were carried out on both defect-free pipes and pipes with simulated defects, including surface partial cracking and corrosion. The inspection results indicated that transmitted and received signals could be acquired with an acceptable signal-to-noise ratio in the time domain. Moreover, the simulated defects could be successfully detected using the integrated robotic sensing system.

Materials Science↗
DOE OSTI2013

Investigating Short Circuit Models for Wind Turbine Generators

Short circuit study needs to be performed at the planning stage before connecting large gen erators with the electric grid. This study will reveal the impact of new generation on the fault levels of the grid. The fault levels will determine the rating of nearby equipment and setting of relays. However, a short circuit model of the new generation is required for this study. This report investigates and quantifies the short circuit models of different wind turbine generators (WTGs) and of wind farms, and using these models, explores the effects of the wind farms on the nearby switchgear. WTGs, commonly classified as Type 1, Type 2, Type 3, and Type 4, exhibit different short circuit behavior depending upon their architecture and controls. The short circuit model (synonymous to Thevenin model) of Type 1 WTG is well known; it comprises of a voltage source behind a transient reactance, X'. The transient reactance X' is derived using the reactance of stator, rotor and the magnetizing reactance. In case of Type 2 WTG, an external rotor resistance is used to increase the range of operating slips. The value of the external rotor resistance increases at higher operating slips. The effect of the external rotor resistance on the fault current response is analyzed by simulating a validated model of Type 2 WTG. The validation is performed using the field data from an actual 67-machine Type 2 wind farm located in Wyoming, USA. The results shows that the external rotor resistance should be considered in its Thevenin impedance for better accuracy. A wind farm contains a large number of WTGs, pad mounted transformers, and cables typically connected in a ‘daisy chain” configuration. The effect of these cable impedances on the short circuit model of Type 2 wind farm is examined using the validated models. It is found that the collector circuit cables inside the farm do not have a significant effect on the short circuit model of the farm. Based on this finding, a simple equivalencing procedure for the wind farm is proposed and validated. Faults inside and outside the wind farm are analyzed and recommendations to select main circuit breakers and generator circuit breakers are made. Type 3 WTG, also known as Doubly Fed Asynchronous Generator (DFAG), uses back to back converters in the rotor circuit to inject slip frequency voltage into the rotor circuit. Until recently, these machines used crowbar to short the rotor circuit during faults to protect the converter com ponents form high rotor currents resulting from faults. This type of WTG is simulated and the model is validated using field data from a 66-machine Type 3 wind farm in Wyoming, USA. The simulation study reveals that the crowbar feature is activated almost immediately after the fault takes place, and remains activated throughout the fault-period. This confirms that the short circuit model for Type 3 WTG with crowbar is similar to the model for Type 2 WTG. In the past, wind farms were allowed to disconnect during faults. However, recent grid codes around the world and in the United States demand that the wind farms be kept connected to the grid during faults, and provide certain reactive power quantified based on the voltage dip at the point of interconnection. This requirement, also called low voltage ride through (LVRT), can be accomplished by using Type 4 WTGs that employ full back to back converter interface between generators (permanent magnet synchronous generators are typically used) and the grid. However, the controls are proprietary, and hence the short circuit models are not well defined. This report proposes controls that enable the WTG to comply with the strictest grid codes, and based on this model, proposes a short circuit model of the Type 4 WTG. This model is not validated due to lack of validation data, but the use of grid code requirements as control objectives lends good credibility to the model. PSCAD/EMTDC ® , a powerful and time-tested time-domain simulation software is used to implement all models. This software is capable of modeling in detail all components of wind farms, and all components and controls of converters in time domain.

17 WIND ENERGY↗
DOE OSTI2015

One-dimensional particle-in-cell simulations of electrostatic Bernstein waves in plasmas with kappa velocity distributions

Electrostatic Bernstein waves that propagate exactly perpendicularly to a static magnetic field in an electron-ion plasma are investigated using one-and-two-halves dimensional particle-in-cell simulations. An ion-to-electron mass ratio of m{sub i}/m{sub e} = 100 is used, allowing sufficient separation of the electron and ion time scales while still accounting for the ion dynamics without resorting to exceptionally long simulation run times. As a consequence of the mass ratio used, both the high frequency electron Bernstein wave and the lower frequency ion Bernstein wave are resolved within a single simulation run. The simulations presented here use isotropic three-dimensional kappa velocity distributions as well as the widely used Maxwellian velocity distribution, and the results from using each of these velocity distributions are analysed and compared. The behaviour of the Bernstein waves is found to be significantly dependent on the spectral index, κ, of the kappa distribution in all frequency domains of the Bernstein waves. In both the Maxwellian and kappa cases, spectral analysis of the electric field (wave) intensities, as a function of ω and k, show very good agreement between the simulation results and the linear dispersion relation for Bernstein waves. This agreement serves to validate the simulation techniques used, as well as the theory of Bernstein waves in plasmas with a kappa velocity distribution. The intensity of the field fluctuations in the simulations containing an abundance of superthermal particles, i.e., where the plasma has a kappa velocity distribution with a low kappa index, is slightly higher compared to the simulations of plasmas with higher kappa values. The plasmas with low kappa values also exhibit a broader region in frequency space of high intensity field fluctuations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Electronic nature of chiral charge order in the kagome superconductor CsV 3 Sb 5

Kagome superconductors with T C up to 7 K have been discovered for over 40 y. Recently, unconventional chiral charge order has been reported in kagome superconductor KV 3 Sb 5 , with an ordering temperature of one order of magnitude higher than the T C . However, the chirality of the charge order has not been reported in the cousin kagome superconductor CsV 3 Sb 5 , and the electronic nature of the chirality remains elusive. In this paper, we report the observation of electronic chiral charge order in CsV 3 Sb 5 via scanning tunneling microscopy (STM). We observe a 2 × 2 charge modulation and a 1 × 4 superlattice in both topographic data and tunneling spectroscopy. 2 × 2 charge modulation is highly anticipated as a charge order by fundamental kagome lattice models at van Hove filling, and is shown to exhibit intrinsic chirality. We find that the 1 × 4 superlattices form various small domain walls, and can be a surface effect as supported by our first-principles calculations. Crucially, we find that the amplitude of the energy gap opened by the charge order exhibits real-space modulations, and features 2 × 2 wave vectors with chirality, highlighting the electronic nature of the chiral charge order. STM study at 0.4 K reveals a superconducting energy gap with a gap size 2Δ = 0.85 meV, which estimates a moderate superconductivity coupling strength with 2Δ/k B T C = 3.9. Furthermore, when further applying a c-axis magnetic field, vortex core bound states are observed within this gap, indicative of clean-limit superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Universal location of Yang–Lee edge singularity for a one-component field theory in 1 ≤ d ≤ 4

Herein we determine the universal location of the Yang–Lee edge singularity in the entire relevant domain of spatial dimensions 1 ≤ d ≤ 4 for the Ising universality class. To that end, we present analytical results for d = 1,2,4 and near four dimensions. For d = 3 and a set of fractional dimensions, we perform numerical calculations using a systematic Functional Renormalization Group approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A time domain based method for the accurate measurement of Q-factor and resonance frequency of microwave resonators

We present a novel method to determine the resonant frequency and quality factor of microwave resonators which is faster, more stable, and conceptually simpler than the yet existing techniques. The microwave resonator is pumped with the microwave radiation at a frequency away from its resonance. It then emits an exponentially decaying radiation at its eigen-frequency when the excitation is rapidly switched off. The emitted microwave signal is down-converted with a microwave mixer, digitized, and its Fourier transformation (FT) directly yields the resonance curve in a single shot. Being a FT based method, this technique possesses the Fellgett (multiplex) and Connes (accuracy) advantages and it conceptually mimics that of pulsed nuclear magnetic resonance. We also establish a novel benchmark to compare accuracy of the different approaches of microwave resonator measurements. This shows that the present method has similar accuracy to the existing ones, which are based on sweeping or modulating the frequency of the microwave radiation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Noise propagation in hybrid models of nonlinear systems: The Ginzburg–Landau equation

Every physical phenomenon can be described by multiple models with varying degrees of fidelity. The computational cost of higher fidelity models (e.g., molecular dynamics simulations) is invariably higher than that of their lower fidelity counterparts (e.g., a continuum model based on differential equations). While the former might not be suitable for large-scale simulations, the latter are not universally valid. Hybrid algorithms provide a compromise between the computational efficiency of a coarse-scale model and the representational accuracy of a fine-scale description. This is achieved by conducting a fine-scale computation in subdomains where it is absolutely required (e.g., due to a local breakdown of a continuum model) and coupling it with a coarse-scale computation in the rest of a computational domain. We analyze the effects of random fluctuations generated by the fine-scale component of a nonlinear hybrid on the hybrid's overall accuracy and stability. Two variants of the time-dependent Ginzburg–Landau equation (GLE) and their discrete representations provided by a nearest-neighbor Ising model serve as a computational testbed. Our analysis shows that coupling these descriptions in a one-dimensional simulation leads to erroneous results. Adding a random source term to the GLE provides accurate prediction of the mean behavior of the quantity of interest (magnetization). It also allows the two GLE variants to correctly capture the strength of the microscale fluctuations. Our work demonstrates the importance of fine-scale noise in hybrid simulations, and suggests the need for replacing an otherwise deterministic coarse-scale component of the hybrid with its stochastic counterpart.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Machine-learning modeling of magnetization dynamics in quasi-equilibrium and driven metallic spin systems

Here, we present a perspective on recent progress in machine-learning (ML) force-field approaches for large-scale Landau–Lifshitz–Gilbert (LLG) simulations of metallic spin systems. Building on a generalization of the Behler–Parrinello (BP) architecture originally developed for quantum molecular dynamics, we develop scalable and transferable ML models that faithfully capture the complex, environment-dependent electron-mediated exchange fields characteristic of itinerant magnets. A central ingredient of this framework is the implementation of symmetry-aware magnetic descriptors based on group-theoretical bispectrum formalisms. Leveraging these ML force fields, LLG simulations faithfully reproduce hallmark non-collinear magnetic orders—such as the 120° and tetrahedral states—on the triangular lattice, and successfully capture the complex spin textures emerging in the mixed-phase states of a square-lattice double-exchange model under thermal quench. We further discuss a generalized potential theory that extends the BP formalism to incorporate both conservative and nonconservative electronic torques, thereby enabling ML models to learn nonequilibrium exchange fields from computationally demanding microscopic approaches such as nonequilibrium Green’s-function techniques. This extension yields quantitatively accurate predictions of voltage-driven domain-wall motion and establishes a foundation for quantum-accurate, multiscale modeling of nonequilibrium spin dynamics and spintronic functionalities.

Descriptors↗
DOE OSTI2023

The structure of the high-affinity nickel-binding site in the Ni,Zn-HypA•UreE2 complex

Abstract The maturation pathway for the nickel-dependent enzyme urease utilizes the protein UreE as a metallochaperone to supply Ni(II) ions. In Helicobacter pylori urease maturation also requires HypA and HypB, accessory proteins that are commonly associated with hydrogenase maturation. Herein we report on the characterization of a protein complex formed between HypA and the UreE2 dimer. Nuclear magnetic resonance (NMR) coupled with molecular modelling show that the protein complex apo, Zn-HypA•UreE2, forms between the rigorously conserved Met-His-Glu (MHE motif) Ni-binding N-terminal sequence of HypA and the two conserved His102A and His102B located at the dimer interface of UreE2. This complex forms in the absence of Ni(II) and is supported by extensive protein contacts that include the use of the C-terminal sequences of UreE2 to form additional strands of β-sheet with the Ni-binding domain of HypA. The Ni-binding properties of apo, Zn-HypA•UreE2 and the component proteins were investigated by isothermal titration calorimetry using a global fitting strategy that included all of the relevant equilibria, and show that the Ni,Zn-HypA•UreE2 complex contains a single Ni(II)-binding site with a sub-nanomolar KD. The structural features of this novel Ni(II) site were elucidated using proteins produced with specifically deuterated amino acids, protein point mutations, and the analyses of X-ray absorption spectroscopy, hyperfine shifted NMR features, as well as molecular modeling coupled with quantum-mechanical calculations. The results show that the complex contains a six-coordinate, high-spin Ni(II) site with ligands provided by both component proteins.

Zambelli, Barbara (ORCID:0000000238760051)↗
DOE OSTI2024

Engineering exchange bias at the interface of self-polarized ultrathin ferroelectric Ba⁢Ti⁢O 3 and ferromagnetic La 0.67⁢ Sr 0.33 ⁢Mn⁢O 3

We investigate the emergence and optimization of conventional exchange bias (EB) in ultrathin (<10 nm) ferroelectric (FE) Ba⁢Ti⁢O 3 (BTO)/ferromagnetic (FM) La 0.67 ⁢Sr 0.33⁢ Mn⁢O 3 (LSMO) epitaxial bilayers without an antiferromagnetic (AFM) material. The EB originates from the electronic orbital reconstruction at the FE-FM interface due to the ferroelectric polarization. We achieve maximum EB of approximately 42 Oe with single-domain polarization in nine-unit-cell-thick BTO, setting the BTO thickness above the critical threshold for ferroelectricity yet below the thickness of strain relaxation and multidomain breakdown. Furthermore, the LSMO layer needs to be thick enough to sustain both the FM layer and polarization-induced AFM spin configuration at the LSMO/BTO interface, yet as thin as possible to enable the EB loop shift. The temperature, training, field, and thickness dependence of the EB confirm that the LSMO/BTO interface exhibits conventional EB despite its unconventional origin. Using x-ray magnetic circular dichroism, scanning transmission electron microscopy, and density-functional-theory calculations, we confirm that the macroscopic EB effect originates from the interfacial AFM spin configuration in LSMO driven by FE-induced d-orbital modifications in interfacial Mn ions. Thus, we engineer strong interfacial EB coupling in artificial multiferroics without a conventional AFM material by controlling FE polarization, highlighting the potential for advanced spintronic applications.

exchange bias↗
DOE OSTI2018

The microscopic model of BiFeO 3

Many years and great effort have been spent constructing the microscopic model for the room temperature multiferroic BiFeO 3 . However, earlier models implicitly assumed that the cycloidal wavevector q was confined to one of the three-fold symmetric axes in the hexagonal plane normal to the electric polarization. Because recent measurements indicate that q can be rotated by a magnetic field, it is essential to properly treat the anisotropy that confines q at low fields. Here, we propose that the anisotropy energy $–K_3S^6$ sin$^6θ$ cos $6&straightphi;$ confines the wavevectors q to the three-fold axis $&straightphi;=0$ and $±2π/3$ within the hexagonal plane with $θ=π/2$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Time Lapse Charged Wellbore Casing Controlled Source Electromagnetic Surveys for Monitoring Injected Carbon Dioxide

Carbon dioxide (CO2) injection for enhanced oil recovery (EOR) and long-term carbon storage extends the life of an oil field while keeping CO2 out of the atmosphere. Monitoring CO2 migration during EOR operations is critical to maximizing production and detecting unexpected CO2 migration quickly. In this project, we monitor CO2 migration using time-lapse charged well casing controlled source electromagnetics (CSEM) at an active EOR site undergoing CO2 injection. Since the electrical conductivity of the reservoir changes as CO2 displaces other fluids, this novel survey technique aims to monitor CO2 injection effectively and unobtrusively from the surface via electromagnetic field measurements. Of four time-lapse field campaigns spaced over two years, we have completed two. Each campaign consists of a CSEM survey supplemented by magnetotelluric and time-domain electromagnetic surveys. In the CSEM survey, a transmitter delivers alternating current to the subsurface at frequencies from 0.125 Hz to 16 Hz using steel well casings as electrodes. Charged well casing surveys detect deeper conductivity contrasts than surveys that use only surface electrodes, allowing CO2 movement at the depth of the reservoir to be imaged more clearly. We transmit on two well pairs. One pair is oriented in the east-west direction, and the other is oriented in the northeast-southwest direction. Receiver stations measure orthogonal components of the electric and magnetic fields. The measurements are repeated at the same locations in each field campaign. Data differences between campaigns provide information about changes in the electrical conductivity of the subsurface. We present the latest results from this ongoing project, including modeling, survey design, data processing techniques, and preliminary results from the field campaigns.

Magnetic and electrical methods, Geomagnetic induc↗
DOE OSTI2018

Transverse Tunable Magneto-Plasmonic Kerr Effect in Large Area Micro-Patterned Au/Co/Au Structures

By sputtering the sequence of Au/Co/Au layers on ordered microspheres, two-dimensional plasmonic arrays with sufficient angular tunability and enhanced transverse magneto-plasmonic Kerr effect are fabricated. For confirmation of enhanced optical properties, we simulated the fabricated sample using the finite difference time domain method. In order to investigate the effect of rotation speed on the anisotropy of the samples and their magneto-plasmonic responses, these patterned structures are fabricated under dissimilar holder rotation speeds for inner cobalt layer deposition (i.e., Au (10 rpm)/Co (30 rpm)/Au (10 rpm) and Au (10 rpm)/Co (10 rpm)/Au (10 rpm) structures). Our results show that the transverse magneto-plasmonic Kerr effect measurements can provide unique and useful information about the structure and quality of the fabricated samples. In addition, the ability of the samples as a tunable magnetic field sensor has been investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗