Correlated Spectroscopy of Electric Noise with Color Center Clusters
Not Available
77 NANOSCIENCE AND NANOTECHNOLOGY↗
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Switching the spin cycloid in BiFeO3 with an electric field
Abstract Bismuth ferrite (BiFeO 3 ) is a multiferroic material that exhibits both ferroelectricity and canted antiferromagnetism at room temperature, making it a unique candidate in the development of electric-field controllable magnetic devices. The magnetic moments in BiFeO 3 are arranged into a spin cycloid, resulting in unique magnetic properties which are tied to the ferroelectric order. Previous understanding of this coupling has relied on average, mesoscale measurements. Using nitrogen vacancy-based diamond magnetometry, we observe the magnetic spin cycloid structure of BiFeO 3 in real space. This structure is magnetoelectrically coupled through symmetry to the ferroelectric polarization and this relationship is maintained through electric field switching. Through a combination of in-plane and out-of-plane electrical switching, coupled with ab initio studies, we have discovered that the epitaxy from the substrate imposes a magnetoelastic anisotropy on the spin cycloid, which establishes preferred cycloid propagation directions. The energy landscape of the cycloid is shaped by both the ferroelectric degree of freedom and strain-induced anisotropy, restricting the spin spiral propagation vector to changes to specific switching events.
36 MATERIALS SCIENCE↗
Thermodynamic Modeling of Complex Solid Solutions in the Lu-H-N System via Graph Neural Network Accelerated Monte Carlo Simulations
Metal hydrides are important across diverse applications, such as hydrogen storage, batteries, gas sensors, nuclear reactions, and high-temperature superconductivity. Previous computational studies of metal hydrides under extreme pressures, e.g., 𝑂(10 2 ) GPa, usually treat them as stoichiometric compounds without considering interstitial lattice disorder. As pressures become more moderate in the 𝑂(10 0 ) GPa and below range, hydrogen disorder at interstitial lattice sites becomes prominent, e.g., in the N-doped Lu hydride that was recently claimed superconducting near 1 GPa. Further adding compositional complexity from alloying and/or multielement interstitial occupation makes elucidating pressure- and temperature-dependent observables intractable by first-principles calculations alone. We therefore propose a lattice graph neural-network surrogate modeling approach to predict configuration- and pressure-dependent equation-of-state properties. Their efficiency permits Monte Carlo simulations to calculate Gibbs energies and pressure-dependent phase diagrams, thereby revealing insights into the synthesis conditions required for achieving desired phase equilibria. We demonstrate this concept for the compositionally complex cubic Lu(H,N,Va) 3 system where three constituents (hydrogen, nitrogen and vacancy) have disordered multielement interstitial occupancies and insights into pressure-dependent phase equilibria are critically needed, e.g., N-doping levels can significantly lower dehydrogenation temperatures and provide a new strategy to optimize hydrogen-storage alloys. This work can improve the thermodynamic understanding of the Lu-H-N system and help rational synthesis of N-doped Lu hydrides, but more generally demonstrates an efficient approach to model pressure-dependent thermodynamics of multicomponent solid solutions.
Monte Carlo methods↗
Nanoscale Quantum Imaging of Field-Free Deterministic Switching of a Chiral Antiferromagnet
Recently, unconventional spin-orbit torques (SOTs) with tunable spin generation have opened new pathways for designing novel magnetization control for cutting-edge spintronics innovations. A leading research thrust is to develop field-free deterministic magnetization switching for implementing scalable and energy favorable magnetic recording and storage, which have been demonstrated in conventional ferromagnetic and antiferromagnetic material systems. Here, in this work, we extend this advanced magnetization control strategy to chiral antiferromagnet Mn 3 Sn using spin currents with out-of-plane canted polarization generated from low-symmetry van der Waals (vdW) material WTe 2 . Numerical calculations suggest that dampinglike SOT of spins injected perpendicular to the kagome plane of Mn 3 Sn serves as a driving force to rotate the chiral magnetic order, while the fieldlike SOT of spin currents with polarization parallel to the kagome plane provides the bipolar deterministicity to the magnetic switching in the absence of an external magnetic field. We further introduce scanning quantum microscopy to visualize nanoscale evolutions of Mn 3 Sn magnetic domains during the field-free switching process, corroborating the exceptionally large magnetic switching ratio up to 90%. Our results highlight the opportunities provided by hybrid SOT material platforms consisting of noncollinear antiferromagnets and low-symmetry vdW spin source materials for developing next-generation spintronic logic devices.
2-dimesional systems↗
High-throughput spin-bath characterization of spin defects in semiconductors
Detailed knowledge of the local environments of spin defects in semiconductors, such as nitrogenvacancy (NV) centers in diamond or divacancies in silicon carbide, is crucial for optimizing control and entanglement protocols in quantum sensing and information applications. However, at present a direct experimental characterization of individual defect environments is not scalable, as conventional spin-bath measurements are time consuming and difficult to automate. Achieving high-throughput characterization requires short experiments to probe the spin bath. However, with fewer and noisier measurements, the inverse problem of recovering spin-bath properties from measured data becomes ill posed, with multiple spin baths having a high likelihood of yielding the same data. In this work, we present a set of computational tools to resolve the ill-posed inverse problem of recovering the atomic positions and hyperfine couplings of random nuclei surrounding spin defects from sparse, noisy experimental coherence data, which can be obtained in hours. Here, we use a trans-dimensional Bayesian approach that incorporates ab initio data to yield full posterior distributions over nuclear spin environments, enabling robust recovery from limited data. We also provide practical tools and guidelines to determine the limits of detectability for hyperfine couplings under specific dynamical decoupling sequences and sampling conditions. In addition, we demonstrate how the tools developed here, in combination with ab initio simulations of spin baths, can guide the design of efficient experimental protocols for application-specific high-throughput screening. To showcase the utility of our approach, we apply it to design fast dynamical decoupling experiments to characterize the spin baths often individual NV centers in diamond. While the primary focus is on accelerating spin-bath characterization of spin defects, this Bayesian approach also lays the foundation for digital-twin studies of spin defects, where a virtual model of the spin-defect system evolves in real time with ongoing experimental measurements. Together, the set of tools we designed and applied paves the way for scalable deployment of spin defects in semiconductors for quantum sensing and information applications.
Bayesian methods↗
Measurement and Simulation of the Magnetic Fields from a 555 Timer Integrated Circuit Using a Quantum Diamond Microscope and Finite-Element Analysis
Quantum diamond microscope (QDM) magnetic field imaging is an emerging interrogation and diagnostic technique for integrated circuits (ICs). To date, the ICs measured with a QDM have been either too complex for us to predict the expected magnetic fields and benchmark the QDM performance or too simple to be relevant to the IC community. In this paper, we establish a 555 timer IC as a “model system” to optimize QDM measurement implementation, benchmark performance, and assess IC device functionality. To validate the magnetic field images taken with a QDM, we use a spice electronic circuit simulator and finite-element analysis (FEA) to model the magnetic fields from the 555 die for two functional states. Furthermore, we compare the advantages and the results of three IC-diamond measurement methods, confirm that the measured and simulated magnetic images are consistent, identify the magnetic signatures of current paths within the device, and discuss using this model system to advance QDM magnetic imaging as an IC diagnostic tool.
74 ATOMIC AND MOLECULAR PHYSICS↗
Experimental Realization of Discrete Time Quasicrystals
Floquet (periodically driven) systems can give rise to unique nonequilibrium phases of matter without equilibrium analogs. The most prominent example is the realization of discrete time crystals. An intriguing question emerges: What other novel phases can manifest when the constraint of time periodicity is relaxed? In this study, we explore quantum systems subjected to a quasiperiodic drive. Leveraging a strongly interacting spin ensemble in diamond, we identify the emergence of long-lived discrete time quasicrystals. Unlike conventional time crystals, time quasicrystals exhibit robust subharmonic responses at multiple incommensurate frequencies. Furthermore, we show that the multifrequency nature of the quasiperiodic drive allows for the formation of diverse patterns associated with different discrete time quasicrystalline phases. Our findings demonstrate the existence of nonequilibrium phases in quasi-Floquet settings, significantly broadening the catalog of novel phenomena in driven many-body quantum systems.
Exotic phases of matter↗
Simulating the Electronic Structure of Spin Defects on Quantum Computers
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97 MATHEMATICS AND COMPUTING↗
Dissipative Superradiant Spin Amplifier for Enhanced Quantum Sensing
Quantum metrology protocols exploiting ensembles of N two-level systems and Ramsey-style measurements are ubiquitous. However, in many cases excess readout noise severely degrades the measurement sensitivity; in particular in sensors based on ensembles of solid-state defect spins. We present a dissipative “spin-amplification” protocol that allows us to dramatically improve the sensitivity of such schemes, even in the presence of realistic intrinsic dissipation and noise. Our method is based on exploiting collective (i.e., superradiant) spin decay, an effect that is usually seen as a nuisance because it limits spin-squeezing protocols. We show that our approach can allow a system with a highly imperfect spin readout to approach standard-quantum-limit-like scaling in N within a factor of 2, without needing to change the actual readout mechanism. Our ideas are compatible with several state-of-the-art experimental platforms where an ensemble of solid-state spins (NV centers, SiV centers) is coupled to a common microwave or mechanical mode.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Color-Center-Hosting Diamond Probes for Precision Scanning Microscopy
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77 NANOSCIENCE AND NANOTECHNOLOGY↗
Atmospheric Pressure Plasma Functionalization of Nanodiamond Particles
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36 MATERIALS SCIENCE↗
Phase stability in the Hf-N and Zr-N systems
Hf and Zr nitrides are promising compounds for many technologically important areas, including high-temperature structural applications, quantum computing, and solar and optical applications. Here, this article reports on a comprehensive first-principles statistical mechanics study of phase stability in the Hf-N and Zr-N binary systems. A high solubility of nitrogen in the hcp forms of Hf and Zr is predicted. The rocksalt forms of HfN and ZrN can also tolerate a high degree of off-stoichiometry through the introduction of nitrogen and metal vacancies. The Hf-N binary favors a family of stacking faulted parent crystal structures at intermediate nitrogen concentrations that host a unique form of short-range order among nitrogen interstitials and vacancies. These phases can accommodate some degree of configurational entropy and remain ordered to temperatures as high as 1200 K.
Monte Carlo methods↗
2D Nitrogen‐Doped Graphene Materials for Noble Gas Separation
Abstract Noble gases, notably xenon, play a pivotal role in diverse high‐tech applications. However, manufacturing xenon is an inherently challenging task, due to its unique properties and trace abundance in the Earth's atmosphere. Consequently, there is a pressing need for the development of efficient methods for the separation of noble gases. Using mild fluorographene chemistry, nitrogen‐doped graphene (GNs) materials are synthesized with abundant aromatic regions and extensive nitrogen doping within the vacancies and holes of the aromatic lattice. Due to the organized interlayer “nanochannels”, nitrogen functional groups, and defects within the two‐dimensional (2D) structures, GNs exhibits effective selectivity for Xe over Kr at low pressure. This enhanced selectivity is attributed to the stronger binding affinity of Xe to GN compared to Kr. The adsorption is governed by London dispersion forces, as revealed by theoretical calculations using symmetry‐adapted perturbation theory (SAPT). Investigation of other GNs differing in nitrogen content, surface area, and pore sizes underscores the significance of nitrogen functional groups, defects, and interlayer nanochannels over the surface area in achieving superior selectivity. This work offers a new perspective on the design and fabrication of functionalized graphene derivatives, exhibiting superior noble gas storage and separation activity exploitable in gas production technologies.
Šedajová, Veronika↗
Point defects and doping in wurtzite LaN
Wurtzite LaN (wz-LaN) is a semiconducting nitride that has piezoelectric and ferroelectric properties, making it promising for applications in electronics, either as a binary compound or in alloys such as LaAlN. The prospects for wz-LaN in devices are influenced by the properties of point defects and impurities; here, we use first-principles density functional theory with a hybrid functional to calculate their formation energies, as well as their atomic and electronic structures. Among native point defects, we find that nitrogen-related defects, both vacancies ($V^+_N$) and interstitials ($N^-_i$), are energetically most favorable under most relevant chemical potentials and positions of the Fermi level; $V^0_N$ may additionally be observed under N-poor conditions, and $N^0_i$ may be prominent under N-rich conditions. We also investigate the incorporation of oxygen and hydrogen, which will likely be present as unintentional impurities. We find that the $O^+_N$ substitutional species readily forms, but oxygen will not lead to n-type conductivity due to formation of DX centers and compensation by interstitial defects. Similarly, substitutional HN and interstitial H i can compensate both p- and n-type dopants. Our results provide detailed, microscopic guidance for the development of electronic devices based on wz-LaN.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NO 2 Interactions with MoO 3 and CuO at Atmospherically Relevant Pressures
NO x concentrations in some geographic regions are harmful to human health. Gas filters to trap NO x and other toxic chemicals contain metal oxides, including MoO 3 and CuO. These materials are also being investigated for NO x gas sensors. In a step to understand the fundamental adsorption mechanism in sensors and the effect on binding site availability in gas filters, ambient-pressure X-ray photoelectron spectroscopy (APXPS) was used to study the interaction of NO 2 with polycrystalline MoO 3 and CuO surfaces under pressures up to 0.01 Torr (14 parts per million volume (ppmv)). Density functional theory-based computational modeling was performed to reveal the mechanisms of NO 2 interactions with the MoO 3 (010) and CuO(111) surfaces to aid interpretation of the experimental results. With pressure dependence, NO 2 interacts with reduced Mo 5+ atoms generated by oxygen vacancies and abstracts hydrogen atoms from hydroxyl groups on MoO 3 without accumulating N-containing species on the surface; vacancy-induced electronic states in the band gap are also removed, hinting toward an increase in the resistivity of the material. N-containing species begin accumulating on the CuO surface at atmospherically relevant pressures of 140 ppbv. NO 2 only decomposes at oxygen vacancy sites of CuO. The nitrogen species leave the CuO surface upon evacuation, highlighting the importance of in situ surface characterization when studying gas sensing and adsorption mechanisms. Finally, these results imply that NO 2 removes hydroxyl and O vac binding sties on these materials when used in gas filtration and sensing applications. Furthermore, the results show the key role of O vac sites in the gas sensing mechanism of MoO 3 and highlight the potential of APXPS for further studies of gas sensors.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
An NV − center in magnesium oxide as a spin qubit for hybrid quantum technologies
Recent predictions suggest that oxides, such as MgO and CaO, could serve as hosts of spin defects with long coherence times and thus be promising materials for quantum applications. However, in most cases, specific defects have not yet been identified. Here, by using a high-throughput first-principles framework and advanced electronic structure methods, we identify a negatively charged complex between a nitrogen interstitial and a magnesium vacancy in MgO with favorable electronic and optical properties for hybrid quantum technologies. We show that this NV − center has stable triplet ground and excited states, with singlet shelving states enabling optical initialization and spin-dependent readout. We predict several properties, including absorption, emission, and zero-phonon line energies, as well as zero-field splitting tensor, and hyperfine interaction parameters, which can aid in the experimental identification of this defect. Our calculations show that due to a strong pseudo-Jahn Teller effect and low-frequency phonon modes, the NV − center in MgO is subject to a substantial vibronic coupling. We discuss design strategies to reduce such coupling and increase the Debye-Waller factor, including the effect of strain and the localization of the defect states. We propose that the favorable properties of the NV − defect, along with the technological maturity of MgO, could enable hybrid classical-quantum applications, such as spintronic quantum sensors and single qubit gates.
36 MATERIALS SCIENCE↗
The role of chemical potential in compensation control in Si:AlGaN
Reduction in compensation in Si-doped Al-rich AlGaN is demonstrated via chemical potential control (CPC). The chemical potentials and the resulting formation energies of carbon on the nitrogen site (C N ) and cation vacancy complex with Si (V III + nSi III ) were related to growth variables through a thermodynamic supersaturation model, which quantitatively predicted the incorporation of C N and the generation of the V III + nSi III complex. The compensation “knee” behavior, i.e., decreasing conductivity with increasing Si incorporation beyond a certain concentration, was successfully controlled. The maximum free carrier concentration was improved by impeding the formation of V III + nSIi III complexes under III-richer conditions, while the impurity compensation by C N was reduced by making the growth environment N-richer. The results of Hall effect measurement and photoluminescence agreed well with quantitative theoretical predictions of the CPC model. Based on the developed model, the highest conductivity of 160 Ω -1 cm -1 with free carrier concentration of 3 × 10 19 cm -3 in Al 0.7 Ga 0.3 N ever reported was achieved on single crystal AlN substrates. The demonstrated predictive power of the CPC model should greatly reduce the empirical analysis or iterative experimentation that would otherwise be necessary.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗