Showing 1–50 of 50 results for author: Lyons, L

VERaiPHY -- Validation & Evaluation for Robust AI in PHYsics

Authors: Gaia Grosso, Ramon Winterhalder, Lydia Brenner, Louis Lyons, Tilman Plehn

Abstract: Modern machine learning is leading to substantial gains in precision, flexibility, and computational efficiency in fundamental physics. Statistical validation, uncertainty quantification, and robustness assessment are less systematically addressed. The VERaiPHY initiative (Validation & Evaluation for Robust AI in PHYsics) is a series of articles developed within the PHYSTAT programme, aimed at est… ▽ More Modern machine learning is leading to substantial gains in precision, flexibility, and computational efficiency in fundamental physics. Statistical validation, uncertainty quantification, and robustness assessment are less systematically addressed. The VERaiPHY initiative (Validation & Evaluation for Robust AI in PHYsics) is a series of articles developed within the PHYSTAT programme, aimed at establishing statistical standards for the development, evaluation, and deployment of ML techniques. Each article focuses on a specific methodological domain from a statistics perspective and clarifies statistical questions, tests, and the interpretation of results. This opening article establishes the probabilistic, statistical, and machine learning foundations that the later contributions assume, together with the notation used throughout. △ Less

Submitted 18 August, 2026; originally announced August 2026.

Comments: 44 pages, 5 tables

Report number: TIF-UNIMI-2026-12

Charge-state control of carbon-related optical absorption in AlN

Authors: Helen C. Robinson, Daniil Danilin, Md Shafiqul Islam Mollik, Darshana Wickramaratne, John L. Lyons, Vladimir Fedorov, Sergey Mirov, M. E. Zvanut

Abstract: Sub-bandgap optical absorption in AlN between 2 eV and 4 eV is widely observed, but its microscopic origin remains contested. Using photo-induced electron paramagnetic resonance (photo-EPR) and optical absorption spectroscopy on the same samples, we demonstrate a correlation between this absorption band and the neutral charge state of substitutional carbon on the nitrogen site (C$_N$). Hybrid func… ▽ More Sub-bandgap optical absorption in AlN between 2 eV and 4 eV is widely observed, but its microscopic origin remains contested. Using photo-induced electron paramagnetic resonance (photo-EPR) and optical absorption spectroscopy on the same samples, we demonstrate a correlation between this absorption band and the neutral charge state of substitutional carbon on the nitrogen site (C$_N$). Hybrid functional calculations of the optical absorption spectra show that a transition involving C$_N$ and the valence band occurs near 3.3 eV, which agrees well with a peak identified within the measured optical absorption between 2 eV and 4 eV. This conclusion requires the combined ability to manipulate the charge state of carbon using photo-EPR and to use first-principles calculations of the absorption line shape that account for the dispersion of the valence band and the energy dependence of the optical matrix elements. △ Less

Submitted 17 June, 2026; originally announced June 2026.

Comments: 13 pages, 4 figures

Electrically switchable vacancy state revealed by in-operando positron experiments

Authors: Ric Fulop, Laurence Lyons IV, Robert Nick, Marc H. Weber, Ming Liu, Haig Atikian, Uwe Bauer, Alexander C. Barbati, Neil Gershenfeld

Abstract: Whether the flash state in electrically driven solids involves non-equilibrium defect production or is accounted for by Joule heating alone has been debated since 2010. Using positron annihilation spectroscopy on copper, we observe a fully reversible, electrically switchable vacancy population: the DBS S-parameter rises above baseline whenever applied current exceeds a critical density and returns… ▽ More Whether the flash state in electrically driven solids involves non-equilibrium defect production or is accounted for by Joule heating alone has been debated since 2010. Using positron annihilation spectroscopy on copper, we observe a fully reversible, electrically switchable vacancy population: the DBS S-parameter rises above baseline whenever applied current exceeds a critical density and returns on current removal. Positron lifetime spectroscopy independently confirms open-volume defect formation and reveals a void to cluster relaxation hierarchy. The current-induced vacancy concentration exceeds the thermal-equilibrium value at 352C by > 106x, is present only while current is applied, and vanishes within minutes. The nucleation rate scales steeply with the applied current, connecting the minute-scale kinetics resolved here to the sub-second flash events observed in ceramic sintering. These results demonstrate current-induced Frenkel-pair production in a metal and identify a defect-mediated, non-equilibrium contribution to the flash state. △ Less

Submitted 23 April, 2026; originally announced April 2026.

Self-compensation by silicon $DX$ centers in ultrawide-bandgap nitrides

Authors: John L. Lyons, Darshana Wickramaratne

Abstract: \textit{DX} behavior limits $n$-type carrier concentrations in ultrawide-bandgap nitrides such as aluminum nitride (AlN) and cubic boron nitride ($c$-BN). Instead of acting as effective-mass donors, \textit{DX} centers capture two electrons, stabilizing a negative charge state that leads to self compensation. Silicon is the most effective $n$-type dopant in this class of materials; in AlN, its \te… ▽ More \textit{DX} behavior limits $n$-type carrier concentrations in ultrawide-bandgap nitrides such as aluminum nitride (AlN) and cubic boron nitride ($c$-BN). Instead of acting as effective-mass donors, \textit{DX} centers capture two electrons, stabilizing a negative charge state that leads to self compensation. Silicon is the most effective $n$-type dopant in this class of materials; in AlN, its \textit{DX} level [(i.e., the (+/$-$) transition level] is $\sim$270 meV from the conduction-band minimum. This implies that many silicon impurities incorporated into AlN will be negatively charged and compensate the intended $n$-type doping. By combining density functional theory calculations of temperature-dependent band gaps and Si dopant transition levels, we show here that significant compensation occurs in silicon-doped AlN, even in the absence of any other defects. This compensation strongly limits free electron concentrations which become independent of doping concentration, and donor activation is only significant for light doping scenarios. Higher free carrier concentrations can be achieved in AlGaN alloys or in $c$-BN, where the \textit{DX} level sits closer to the conduction-band minimum. △ Less

Submitted 10 April, 2026; originally announced April 2026.

Comments: 10 pages, 4 figures

Giant Isotope Effect on the Excited-State Lifetime and Emission Efficiency of the Silicon T Centre

Authors: Moein Kazemi, Mehdi Keshavarz, Mark E. Turiansky, John L. Lyons, Nikolay V. Abrosimov, Stephanie Simmons, Daniel B. Higginbottom, Mike L. W. Thewalt

Abstract: Efficient single-photon emitters are desirable for quantum technologies including quantum networks and photonic quantum computers. We investigate the T centre, a telecommunications-band emitter in silicon, and find a strong isotope dependence of its excited-state lifetime. In particular, the lifetime of the deuterium T centre is over five times longer than the common protium variant. Through expli… ▽ More Efficient single-photon emitters are desirable for quantum technologies including quantum networks and photonic quantum computers. We investigate the T centre, a telecommunications-band emitter in silicon, and find a strong isotope dependence of its excited-state lifetime. In particular, the lifetime of the deuterium T centre is over five times longer than the common protium variant. Through explicit first-principles calculations, we demonstrate that this dramatic difference is due to a reduction in the carbon-hydrogen local vibrational mode energy, which suppresses non-radiative decay. Our results imply that the deuterium T centre approaches unit quantum efficiency, enabling more efficient single-photon sources, quantum memories, and entanglement generation. △ Less

Submitted 27 October, 2025; originally announced October 2025.

Comments: 7 pages, 4 figures

Machine Learning Phonon Spectra for Fast and Accurate Optical Lineshapes of Defects

Authors: Mark E. Turiansky, John L. Lyons, Noam Bernstein

Abstract: The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from first principles but requires computationally expensive evaluation of all phonon modes in simulation cells containing hundreds of atoms. We demonstrate that thi… ▽ More The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from first principles but requires computationally expensive evaluation of all phonon modes in simulation cells containing hundreds of atoms. We demonstrate that this bottleneck can be overcome using machine learning interatomic potentials with negligible accuracy loss. A key finding is that atomic relaxation data from routine first-principles calculations suffice as a dataset for fine-tuning, though additional data can further improve models. The efficiency of this approach enables studies of defect vibrational properties with high-level theory. We fine-tune to hybrid functional calculations to obtain highly accurate spectra, comparing with explicit calculations and experiments for various defects. Notably, we resolve fine details of local vibrational mode coupling in the luminescence spectrum of the T center in Si, a prominent quantum defect. △ Less

Submitted 12 August, 2025; originally announced August 2025.

Alkali doping of Zn$_{\rm x}$Mg$_{\rm 1-x}$O alloys for $p$-type conductivity

Authors: John L. Lyons

Abstract: Nearly all ultrawide-bandgap oxides are affected by hole localization that limits $p$-type conductivity and thus potential applications for these materials. Highly localized holes, also known as hole polarons, trap in the vicinity of acceptor dopants, giving rise to large ionization energies and severely constraining free hole concentrations. Though this hole-trapping behavior affects wurtzite zin… ▽ More Nearly all ultrawide-bandgap oxides are affected by hole localization that limits $p$-type conductivity and thus potential applications for these materials. Highly localized holes, also known as hole polarons, trap in the vicinity of acceptor dopants, giving rise to large ionization energies and severely constraining free hole concentrations. Though this hole-trapping behavior affects wurtzite zinc oxide, rocksalt zinc oxide was recently found to be resistant to the formation of hole polarons. Moreover, $p$-type doping using lithium acceptors was predicted to be achievable. While rocksalt zinc oxide is metastable and has a band gap near $\sim$3 eV, here it is found that zinc magnesium oxide (Zn$_{\rm x}$Mg$_{\rm 1-x}$O) alloys remain $p$-type dopable within the stable rocksalt crystal structure, in addition to exhibiting band gaps in excess of 4 eV. As in rocksalt zinc oxide, alkali acceptors are shallow in zinc magnesium oxide and do not appear to be affected by donor compensation. These results indicate that alkali-doped Zn$_{\rm x}$Mg$_{\rm 1-x}$O alloys are a promising system for achieving a $p$-type dopable ultrawide-bandgap oxide. △ Less

Submitted 16 July, 2025; originally announced July 2025.

Approximate Excited-State Potential Energy Surfaces for Defects in Solids

Authors: Mark E. Turiansky, John L. Lyons

Abstract: A description of electron-phonon coupling at a defect or impurity is essential to characterizing and harnessing its functionality for a particular application. Electron-phonon coupling limits the amount of useful light produced by a single-photon emitter and can destroy the efficiency of optoelectronic devices by enabling defects to act as recombination centers. Information on atomic relaxations i… ▽ More A description of electron-phonon coupling at a defect or impurity is essential to characterizing and harnessing its functionality for a particular application. Electron-phonon coupling limits the amount of useful light produced by a single-photon emitter and can destroy the efficiency of optoelectronic devices by enabling defects to act as recombination centers. Information on atomic relaxations in the excited state of the center is needed to assess electron-phonon coupling but may be inaccessible due to failed convergence or computational expense. Here we develop an approximation technique to quantify electron-phonon coupling using only the forces of the excited state evaluated in the equilibrium geometry of the ground state. The approximations are benchmarked on well-studied defect systems, namely C$_{\rm N}$ in GaN, the nitrogen-vacancy center in diamond, and the carbon dimer in h-BN. We demonstrate that the zero-phonon line energy can be approximated with just a single mode, while the Huang-Rhys factor converges by including displacements up to the second nearest neighbors. This work also provides important insight into the success of the widely utilized one-dimensional accepting-mode approximation, specifically demonstrating that the accepting-mode Huang-Rhys factor is a strict upper bound on the full multidimensional Huang-Rhys factor. △ Less

Submitted 13 June, 2025; originally announced June 2025.

Streamer-like red line diffuse auroras driven by time domain structures and ECH waves associated with a plasma injection and braking ion flows

Authors: Yangyang Shen, Xu Zhang, Jun Liang, Anton Artemyev, Vassilis Angelopoulos, Emma Spanswick, Larry Lyons, Yukitoshi Nishimura

Abstract: Auroral streamers are important meso-scale processes of dynamic magnetosphere-ionosphere coupling, typically studied using imagers sensitive to energetic (>1 keV) electron precipitation, such as all-sky imagers (ASIs). This paper reports streamer-like red-line auroras, representing low-energy (<1 keV) precipitation, observed poleward of a black aurora and an auroral torch. These red-line auroras w… ▽ More Auroral streamers are important meso-scale processes of dynamic magnetosphere-ionosphere coupling, typically studied using imagers sensitive to energetic (>1 keV) electron precipitation, such as all-sky imagers (ASIs). This paper reports streamer-like red-line auroras, representing low-energy (<1 keV) precipitation, observed poleward of a black aurora and an auroral torch. These red-line auroras were associated with a magnetospheric electron injection and braking ion flows. Observations were made using the THEMIS spacecraft and ground-based imagers, including the ASI, REGO, and meridian scanning photometer (MSP) at Fort Smith. We identify plasma sheet electron pitch-angle scattering by time-domain structures (TDSs) and electron cyclotron harmonics (ECH) waves as the driver of these red-line auroras, because of (1) a strong correlation (~0.9) between observed red-line intensities and precipitating fluxes; (2) consistent red-line intensities from auroral transport code forward modeling, and (3) consistent precipitation characteristic energies from MSP optical inference and quasi-linear estimates. △ Less

Submitted 25 February, 2025; originally announced February 2025.

Comments: 18 pages, 3 figures, to be submitted to Geophysical Research Letters

On Accelerating Deep Neural Network Mutation Analysis by Neuron and Mutant Clustering

Authors: Lauren Lyons, Ali Ghanbari

Abstract: Mutation analysis of deep neural networks (DNNs) is a promising method for effective evaluation of test data quality and model robustness, but it can be computationally expensive, especially for large models. To alleviate this, we present DEEPMAACC, a technique and a tool that speeds up DNN mutation analysis through neuron and mutant clustering. DEEPMAACC implements two methods: (1) neuron cluster… ▽ More Mutation analysis of deep neural networks (DNNs) is a promising method for effective evaluation of test data quality and model robustness, but it can be computationally expensive, especially for large models. To alleviate this, we present DEEPMAACC, a technique and a tool that speeds up DNN mutation analysis through neuron and mutant clustering. DEEPMAACC implements two methods: (1) neuron clustering to reduce the number of generated mutants and (2) mutant clustering to reduce the number of mutants to be tested by selecting representative mutants for testing. Both use hierarchical agglomerative clustering to group neurons and mutants with similar weights, with the goal of improving efficiency while maintaining mutation score. DEEPMAACC has been evaluated on 8 DNN models across 4 popular classification datasets and two DNN architectures. When compared to exhaustive, or vanilla, mutation analysis, the results provide empirical evidence that neuron clustering approach, on average, accelerates mutation analysis by 69.77%, with an average -26.84% error in mutation score. Meanwhile, mutant clustering approach, on average, accelerates mutation analysis by 35.31%, with an average 1.96% error in mutation score. Our results demonstrate that a trade-off can be made between mutation testing speed and mutation score error. △ Less

Submitted 21 January, 2025; originally announced January 2025.

Comments: 18th IEEE International Conference on Software Testing, Verification and Validation (ICST) 2025

Nonradiative quenching of EPR signals in germanium-doped AlGaN: evidence for DX-center formation

Authors: Jason Forbus, Darshana Wickramaratne, John L. Lyons, M. E. Zvanut

Abstract: We present photo-electron paramagnetic resonance (EPR) measurements and first-principles calculations that indicate germanium (Ge) is a DX-center in AlGaN. Our photo-EPR measurements on Ge-doped AlGaN samples show no EPR spectra in the dark, while persistent EPR spectra is observed upon photoexcitation with photon energies greater than ~1.3 eV. Thermally annealing the samples decreased the EPR sig… ▽ More We present photo-electron paramagnetic resonance (EPR) measurements and first-principles calculations that indicate germanium (Ge) is a DX-center in AlGaN. Our photo-EPR measurements on Ge-doped AlGaN samples show no EPR spectra in the dark, while persistent EPR spectra is observed upon photoexcitation with photon energies greater than ~1.3 eV. Thermally annealing the samples decreased the EPR signal, with the critical temperature to quench the EPR signal being larger in the lower Al-content sample. Using detailed first-principles calculations of Ge in AlGaN, we show all of these observations can be explained by accounting for the DX configuration of Ge in AlGaN. △ Less

Submitted 19 November, 2024; originally announced November 2024.

Comments: 6 pages, 4 figures

Distributed Attack-Resilient Platooning Against False Data Injection

Authors: Lorenzo Lyons, Manuel Boldrer, Laura Ferranti

Abstract: This paper presents a novel distributed vehicle platooning control and coordination strategy. We propose a distributed predecessor-follower CACC scheme that allows to choose an arbitrarily small inter-vehicle distance while guaranteeing no rear-end collisions occur, even in the presence of undetected cyber-attacks on the communication channels such as false data injection. The safety guarantees of… ▽ More This paper presents a novel distributed vehicle platooning control and coordination strategy. We propose a distributed predecessor-follower CACC scheme that allows to choose an arbitrarily small inter-vehicle distance while guaranteeing no rear-end collisions occur, even in the presence of undetected cyber-attacks on the communication channels such as false data injection. The safety guarantees of the CACC policy are derived by combining a sensor-based ACC policy that explicitly accounts for actuator saturation, and a communication-based predictive term that has state-dependent limits on its control authority, thus containing the effects of an unreliable communication channel. An undetected attack may still however be able to degrade platooning performance. To mitigate it, we propose a tailored Kalman observer-based attack detection algorithm that initially triggers a switch from the CACC policy to the ACC policy. Subsequently, by relying on a high-level coordinator, our strategy allows to isolate a compromised vehicle from the platoon formation by reconfiguring the platoon topology itself. The coordinator can also handle merging and splitting requests. We compare our algorithm in an extensive simulation study against a state of the art distributed MPC scheme and a robust control scheme. We additionally extensively test our full method in practice on a real system, a team of scaled-down car-like robots. Furthermore, we share the code to run both the simulations and robotic experiments. △ Less

Submitted 16 June, 2025; v1 submitted 7 November, 2024; originally announced November 2024.

Direct evidence for carbon incorporation on the nitrogen site in AlN

Authors: Darshana Wickramaratne, Mackenzie Siford, Md Shafiqul Islam Mollik, John L. Lyons, M. E. Zvanut

Abstract: We use photo-electron paramagnetic resonance (EPR) measurements and first-principles calculations to identify and explain the properties of carbon in AlN. We present clear evidence for carbon substitution on the nitrogen site (C$_{\rm N}$). We also clarify the origin of a widely observed EPR spectra in AlN that, although often attributed to a deep donor defect, we demonstrate is surprisingly due t… ▽ More We use photo-electron paramagnetic resonance (EPR) measurements and first-principles calculations to identify and explain the properties of carbon in AlN. We present clear evidence for carbon substitution on the nitrogen site (C$_{\rm N}$). We also clarify the origin of a widely observed EPR spectra in AlN that, although often attributed to a deep donor defect, we demonstrate is surprisingly due to C$_{\rm N}$. Finally, we show the presence of C$_{\rm N}$ is consistent with the absorption spectra at 4.7 eV observed in AlN. △ Less

Submitted 21 May, 2024; originally announced May 2024.

Comments: 5 pages, 3 figures

DART: A Compact Platform For Autonomous Driving Research

Authors: Lorenzo Lyons, Thijs Niesten, Laura Ferranti

Abstract: This paper presents the design of a research platform for autonomous driving applications, the Delft's Autonomous-driving Robotic Testbed (DART). Our goal was to design a small-scale car-like robot equipped with all the hardware needed for on-board navigation and control while keeping it cost-effective and easy to replicate. To develop DART, we built on an existing off-the-shelf model and augmente… ▽ More This paper presents the design of a research platform for autonomous driving applications, the Delft's Autonomous-driving Robotic Testbed (DART). Our goal was to design a small-scale car-like robot equipped with all the hardware needed for on-board navigation and control while keeping it cost-effective and easy to replicate. To develop DART, we built on an existing off-the-shelf model and augmented its sensor suite to improve its capabilities for control and motion planning tasks. We detail the hardware setup and the system identification challenges to derive the vehicle's models. Furthermore, we present some use cases where we used DART to test different motion planning applications to show the versatility of the platform. Finally, we provide a git repository with all the details to replicate DART, complete with a simulation environment and the data used for system identification. △ Less

Submitted 12 February, 2024; originally announced February 2024.

Comments: 8 pages, 10 figures

Assessing the SCAN functional for deep defects and small polarons in wide-bandgap semiconductors and insulators

Authors: Darshana Wickramaratne, John L. Lyons

Abstract: We find the recently developed strongly constrained and appropriately normed (SCAN) functional, now widely used in calculations of many materials, is not able to reliably describe the properties of deep defects and small polarons in a set of wide-bandgap semiconductors and insulators (ZnO, ZnSe, GaN, Ga$_2$O$_3$, and NaF). By comparing first-principles calculations using the SCAN functional agains… ▽ More We find the recently developed strongly constrained and appropriately normed (SCAN) functional, now widely used in calculations of many materials, is not able to reliably describe the properties of deep defects and small polarons in a set of wide-bandgap semiconductors and insulators (ZnO, ZnSe, GaN, Ga$_2$O$_3$, and NaF). By comparing first-principles calculations using the SCAN functional against established experimental information and first-principles calculations using a hybrid functional, we find that the SCAN functional systematically underestimates the magnitude of the structural distortions at deep defects and tends to delocalize the charge density of these defect states. △ Less

Submitted 21 May, 2024; v1 submitted 6 November, 2023; originally announced November 2023.

Comments: 10 pages, 8 figures

Double-Rashba materials for nanocrystals with bright ground-state excitons

Authors: Michael W. Swift, Peter C. Sercel, Alexander L. Efros, John L. Lyons, David J. Norris

Abstract: While nanoscale semiconductor crystallites provide versatile fluorescent materials for light-emitting devices, such nanocrystals suffer from the "dark exciton"$\unicode{x2014}$an optically inactive electronic state into which the nanocrystal relaxes before emitting. Recently, a theoretical mechanism was discovered that can potentially defeat the dark exciton. The Rashba effect can invert the order… ▽ More While nanoscale semiconductor crystallites provide versatile fluorescent materials for light-emitting devices, such nanocrystals suffer from the "dark exciton"$\unicode{x2014}$an optically inactive electronic state into which the nanocrystal relaxes before emitting. Recently, a theoretical mechanism was discovered that can potentially defeat the dark exciton. The Rashba effect can invert the order of the lowest-lying levels, creating a bright excitonic ground state. To identify materials that exhibit this behavior, here we perform an extensive high-throughput computational search of two large open-source materials databases. Based on a detailed understanding of the Rashba mechanism, we define proxy criteria and screen over 500,000 solids, generating 173 potential "bright-exciton" materials. We then refine this list with higher-level first-principles calculations to obtain 28 candidates. To confirm the potential of these compounds, we select five and develop detailed effective-mass models to determine the nature of their lowest-energy excitonic state. We find that four of the five solids (BiTeCl, BiTeI, Ga$_2$Te$_3$, and KIO$_3$) can yield bright ground-state excitons. Our approach thus reveals promising materials for future experimental investigation of bright-exciton nanocrystals. △ Less

Submitted 30 October, 2023; originally announced October 2023.

Comments: 19 pages, 4 figures

Journal ref: ACS Nano 18, 30, 19561-19567 (2024)

Rule-Based Lloyd Algorithm for Multi-Robot Motion Planning and Control with Safety and Convergence Guarantees

Authors: Manuel Boldrer, Alvaro Serra-Gomez, Lorenzo Lyons, Vit Kratky, Javier Alonso-Mora, Laura Ferranti

Abstract: This paper presents a distributed rule-based Lloyd algorithm (RBL) for multi-robot motion planning and control. The main limitations of the basic Loyd-based algorithm (LB) concern deadlock issues and the failure to address dynamic constraints effectively. Our contribution is twofold. First, we show how RBL is able to provide safety and convergence to the goal region without relying on communicatio… ▽ More This paper presents a distributed rule-based Lloyd algorithm (RBL) for multi-robot motion planning and control. The main limitations of the basic Loyd-based algorithm (LB) concern deadlock issues and the failure to address dynamic constraints effectively. Our contribution is twofold. First, we show how RBL is able to provide safety and convergence to the goal region without relying on communication between robots, nor synchronization between the robots. We considered different dynamic constraints with control inputs saturation. Second, we show that the Lloyd-based algorithm (without rules) can be successfully used as a safety layer for learning-based approaches, leading to non-negligible benefits. We further prove the soundness, reliability, and scalability of RBL through extensive simulations, comparisons with the state of the art, and experimental validations on small-scale car-like robots, unicycle-like robots, omnidirectional robots, and aerial robots on the field. △ Less

Submitted 6 May, 2025; v1 submitted 30 October, 2023; originally announced October 2023.

Computational design of optimal heterostructures for $β$-Ga$_2$O$_3$

Authors: Sierra Seacat, John L. Lyons, Hartwin Peelaers

Abstract: Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of devices, many of these requiring heterostructures, for instance to achieve carrier confinement. A common method to create such heterostructures is to alloy with In$_2$O$_3$ or Al$_2$O$_3$. However, the lattice constants of these materials are significantly different from those of Ga$_2$O$_3$, leading to large amounts of strai… ▽ More Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of devices, many of these requiring heterostructures, for instance to achieve carrier confinement. A common method to create such heterostructures is to alloy with In$_2$O$_3$ or Al$_2$O$_3$. However, the lattice constants of these materials are significantly different from those of Ga$_2$O$_3$, leading to large amounts of strain in the resulting heterostructure. If the thickness of the heterostructure is increased, this can lead to cracking. By considering alloys of In$_2$O$_3$ and Al$_2$O$_3$, the lattice constants can be tailored to those of Ga$_2$O$_3$, while still keeping a sizable conduction-band offset. We use density functional theory with hybrid functionals to investigate the structural and electronic properties of In$_2$O$_3$ and Al$_2$O$_3$ alloys in the bixbyite, corundum, and monoclinic structures. We find that the lattice constants increase with In incorporation. Bandgaps decrease nonlinearly with increasing In concentration. We find the (In$_{\rm 0.25}$Al$_{\rm 0.75}$)$_{\rm 2}$O$_{\rm 3}$ monoclinic structure to be of particular interest, as it closely matches the Ga$_2$O$_3$ lattice constants while providing an indirect/direct bandgap of 5.94/5.70 eV and a conduction-band offset of 1 eV compared to Ga$_2$O$_3$. △ Less

Submitted 25 January, 2024; v1 submitted 16 October, 2023; originally announced October 2023.

Comments: 6 pages, 5 figures

Journal ref: Phys. Rev. Materials 8, 014601 (2024)

The deep-acceptor nature of the chalcogen vacancies in 2D transition-metal dichalcogenides

Authors: Shoaib Khalid, Bharat Medasani, John L. Lyons, Darshana Wickramaratne, Anderson Janotti

Abstract: Chalcogen vacancies in the semiconducting monolayer transition-metal dichalcogenides (TMDs) have frequently been invoked to explain a wide range of phenomena, including both unintentional p-type and n-type conductivity, as well as sub-band gap defect levels measured via tunneling or optical spectroscopy. These conflicting interpretations of the deep versus shallow nature of the chalcogen vacancies… ▽ More Chalcogen vacancies in the semiconducting monolayer transition-metal dichalcogenides (TMDs) have frequently been invoked to explain a wide range of phenomena, including both unintentional p-type and n-type conductivity, as well as sub-band gap defect levels measured via tunneling or optical spectroscopy. These conflicting interpretations of the deep versus shallow nature of the chalcogen vacancies are due in part to shortcomings in prior first-principles calculations of defects in the semiconducting two-dimensional (2D) TMDs that have been used to explain experimental observations. Here we report results of hybrid density functional calculations for the chalcogen vacancy in a series of monolayer TMDs, correctly referencing the thermodynamic charge transition levels to the fundamental band gap (as opposed to the optical band gap). We find that the chalcogen vacancies are deep acceptors and cannot lead to n-type or p-type conductivity. Both the (0/$-1$) and ($-$1/$-$2) transition levels occur in the gap, leading to paramagnetic charge states S=1/2 and S=1, respectively, in a collinear-spin representation. We discuss trends in terms of the band alignments between the TMDs, which can serve as a guide to future experimental studies of vacancy behavior. △ Less

Submitted 25 September, 2023; originally announced September 2023.

Comment on "Origin of correlated isolated flat bands in copper-substituted lead phosphate apatite"

Authors: Michael W. Swift, John L. Lyons

Abstract: In this comment on "Origin of correlated isolated flat bands in copper-substituted lead phosphate apatite" (arXiv:2307.16892 [cond-mat.supr-con]), we discuss the flat half-occupied two-band manifold that appears in $\mathrm{Pb}_9\mathrm{Cu}(\mathrm{PO}_4)_6(\mathrm{OH})_2$ when using a semilocal DFT functional. We argue that the flat band is an artifact of the functional's overestimation of the en… ▽ More In this comment on "Origin of correlated isolated flat bands in copper-substituted lead phosphate apatite" (arXiv:2307.16892 [cond-mat.supr-con]), we discuss the flat half-occupied two-band manifold that appears in $\mathrm{Pb}_9\mathrm{Cu}(\mathrm{PO}_4)_6(\mathrm{OH})_2$ when using a semilocal DFT functional. We argue that the flat band is an artifact of the functional's overestimation of the energy of the oxygen p states in the valence band. When using the HSE hybrid functional, the energy of the oxygen p states is reduced, and the copper-derived manifold splits into one fully occupied and one empty band. While these results do not rule out the possibility of superconductivity in doped LK-99, they do predict that stoichiometric $\mathrm{Pb}_9\mathrm{Cu}(\mathrm{PO}_4)_6(\mathrm{OH})_2$ is an insulator, not a superconductor. Furthermore, we have shown that future first-principles studies of these materials should employ hybrid functionals or other advanced methods to ensure that the oxygen-derived valence-band energies are correctly described. △ Less

Submitted 15 August, 2023; originally announced August 2023.

Comments: 2 pages, 1 figure

Lone-Pair Stereochemistry Induces Ferroelectric Distortion and the Rashba Effect in Inorganic Halide Perovskites

Authors: Michael W. Swift, John L. Lyons

Abstract: The lone-pair s states of germanium, tin, and lead underlie many of the unconventional properties of the inorganic metal halide perovskites. Dynamic stereochemical expression of the lone pairs is well established for perovskites based on all three metals, but previously only the germanium perovskites were thought to express the lone pair crystallographically. In this work, we use advanced first-pr… ▽ More The lone-pair s states of germanium, tin, and lead underlie many of the unconventional properties of the inorganic metal halide perovskites. Dynamic stereochemical expression of the lone pairs is well established for perovskites based on all three metals, but previously only the germanium perovskites were thought to express the lone pair crystallographically. In this work, we use advanced first-principles calculations with a hybrid functional and spin-orbit coupling to predict stable monoclinic polar phases of $\mathrm{CsSnI}_3$ and $\mathrm{CsSnBr}_3$, which exhibit a ferroelectric distortion driven by stereochemical expression of the tin lone pair. We also predict similar metastable ferroelectric phases of $\mathrm{CsPbI}_3$ and $\mathrm{CsPbBr}_3$. In addition to ferroelectricity, these phases exhibit the Rashba effect. Spin splitting in both the conduction and valence bands suggests that nanostructures based on these phases could host bright ground-state excitons. Finally, we discuss paths toward experimental realization of these phases via electric fields and tensile strain. △ Less

Submitted 4 August, 2023; originally announced August 2023.

Comments: 21 pages, 4 figures

Journal ref: Chem. Mater. 35, 21, 9370 (2023)

How to Incorporate Systematic Effects into Parameter Determination

Authors: David van Dyk, Louis Lyons

Abstract: We describe two different approaches for incorporating systematics into analyses for parameter determination in the physical sciences. We refer to these as the Pragmatic and the Full methods, with the latter coming in two variants: Full Likelihood and Fully Bayesian. By the use of a simple and readily understood example, we point out the advantage of using the Full Likelihood and Fully Bayesian ap… ▽ More We describe two different approaches for incorporating systematics into analyses for parameter determination in the physical sciences. We refer to these as the Pragmatic and the Full methods, with the latter coming in two variants: Full Likelihood and Fully Bayesian. By the use of a simple and readily understood example, we point out the advantage of using the Full Likelihood and Fully Bayesian approaches; a more realistic example from Astrophysics is also presented. This could be relevant for data analyses in a wide range of scientific fields, for situations where systematic effects need to be incorporated in the analysis procedure. This note is an extension of part of the talk by van Dyk at the PHYSTAT-Systematics meeting. △ Less

Submitted 8 June, 2023; originally announced June 2023.

Comments: 16 pages, 4 figures

Fingerprints of carbon defects in vibrational spectra of gallium nitride (GaN) consider-ing the isotope effect

Authors: I. Gamov, J. L. Lyons, G. Gärtner, K. Irmscher, E. Richter, M. Weyers, M. R. Wagner, M. Bickermann

Abstract: This work examines the carbon defects associated with recently reported and novel peaks of infrared (IR) absorption and Raman scattering appearing in GaN crystals at carbon ($^{12}C$) doping in the range of concentrations from $3.2*10^{17}$ to $3.5*10^{19} cm^{-3}$. 14 unique vibrational modes of defects are observed in GaN samples grown by hydride vapor phase epitaxy (HVPE) and then compared with… ▽ More This work examines the carbon defects associated with recently reported and novel peaks of infrared (IR) absorption and Raman scattering appearing in GaN crystals at carbon ($^{12}C$) doping in the range of concentrations from $3.2*10^{17}$ to $3.5*10^{19} cm^{-3}$. 14 unique vibrational modes of defects are observed in GaN samples grown by hydride vapor phase epitaxy (HVPE) and then compared with defect properties predicted from first-principles calculations. The vibrational frequency shift in two $^{13}C$ enriched samples related to the effect of the isotope mass indicates six distinct configurations of the carbon-containing point defects. The effect of the isotope replacement is well reproduced by the density functional theory (DFT) calculations. Specific attention is paid to the most pronounced defects, namely tri-carbon complexes($C_N=C=C_N$) and carbon substituting for nitrogen $C_N$. The position of the transition level (+/0) in the bandgap found for $C_N=C=C_N$ defects by DFT at 1.1 eV above the valence band maximum, suggest that $(C_N=C=C_N)^+$ provides compensation of ${C_N}^-$. $C_N=C=C_N$ defects are observed to be prominent, yet have high formation energies in DFT calculations. Regarding ${C_N}$ defects, it is shown that the host Ga and N atoms are involved in the defect's delocalized vibrations and significantly affect the isotopic frequency shift. Much more faint vibrational modes are found from di-atomic carbon-carbon and carbon-hydrogen (C-H) complexes. Also, we note changes of vibrational mode intensities of $C_N$, $C_N=C=C_N$, C-H, and $C_N-C_i$ defects in the IR absorption spectra upon irradiation in the defect-related UV/visible absorption range. Finally, it is demonstrated that the resonant enhancement of the Raman process in the range of defect absorption above 2.5 eV enables the detection of defects at carbon doping concentrations as low as $3.2*10^{17} cm^{-3}$. △ Less

Submitted 22 September, 2022; originally announced September 2022.

Role of carbon and hydrogen in limiting $n$-type doping of monoclinic (Al$_x$Ga$_{1-x}$)$_2$O$_3$

Authors: Sai Mu, Mengen Wang, Joel B. Varley, John L. Lyons, Darshana Wickramaratne, Chris G. Van de Walle

Abstract: We use hybrid density functional calculations to assess n-type doping in monoclinic (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloys. We focus on Si, the most promising donor dopant, and study the structural properties, formation energies and charge-state transition levels of its various configurations. We also explore the impact of C and H, which are common impurities in metal-organic chemical vapor deposition… ▽ More We use hybrid density functional calculations to assess n-type doping in monoclinic (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloys. We focus on Si, the most promising donor dopant, and study the structural properties, formation energies and charge-state transition levels of its various configurations. We also explore the impact of C and H, which are common impurities in metal-organic chemical vapor deposition (MOCVD). In Ga$_2$O$_3$, Si$_{Ga}$ is an effective shallow donor, but in Al$_2O_3$ Si$_{Al}$ acts as a DX center with a (+/-) transition level in the band gap. Interstitial H acts as a shallow donor in Ga$_2$O$_3$, but behaves as a compensating acceptor in n-type Al$_2O_3$. Interpolation indicates that Si is an effective donor in (Al$_x$Ga$_{1-x}$)$_2$O$_3$ up to 70% Al, but it can be compensated by H already at 1% Al. We also assess the diffusivity of H and study complex formation. Si$_{cation}$-H complexes have relatively low binding energies. Substitutional C on a cation site acts as a shallow donor in Ga$_2$O$_3$, but can be stable in a negative charge state in (Al$_x$Ga$_{1-x}$)$_2$O$_3$ when x>5%. Substitutional C on an O site (C$_O$) always acts as an acceptor in n-type (Al$_x$Ga$_{1-x}$)$_2$O$_3$, but will incorporate only under relatively O-poor conditions. C$_O$-H complexes can actually incorporate more easily, explaining observations of C-related compensation in Ga$_2$O$_3$ grown by MOCVD. We also investigate C$_{cation}$-H complexes, finding they have high binding energies and act as compensating acceptors when x>56%; otherwise the H just passivates the unintentional C donors. C-H complex formation explains why MOCVD grown Ga$_2$O$_3$ can exhibit record-low free-carrier concentrations, in spite of the unavoidable incorporation of C. Our study highlights that, while Si is a suitable shallow donor in ALGO alloys, control of unintentional impurities is essential to avoid compensation. △ Less

Submitted 23 January, 2022; v1 submitted 13 November, 2021; originally announced November 2021.

Comments: 17 pages, 13 figures

Journal ref: Physical Review B 105, 155201(2022)

Dark and Bright Excitons in Halide Perovskite Nanoplatelets

Authors: Moritz Gramlich, Michael W. Swift, Carola Lampe, Markus Döblinger, John L. Lyons, Alexander L. Efros, Peter C. Sercel, Alexander S. Urban

Abstract: Semiconductor nanoplatelets (NPLs), with their large exciton binding energy, narrow photoluminescence (PL), and absence of dielectric screening for photons emitted normal to the NPL surface, could be expected to become the fastest luminophores amongst all colloidal nanostructures. However, super-fast emission is suppressed by a dark (optically passive) exciton ground state, substantially split fro… ▽ More Semiconductor nanoplatelets (NPLs), with their large exciton binding energy, narrow photoluminescence (PL), and absence of dielectric screening for photons emitted normal to the NPL surface, could be expected to become the fastest luminophores amongst all colloidal nanostructures. However, super-fast emission is suppressed by a dark (optically passive) exciton ground state, substantially split from a higher-lying bright (optically active) state. Here, the exciton fine structure in 2-8 monolayer (ML) thick Cs_{n-1}Pb_nBr_{3n+1} NPLs is revealed by merging temperature-resolved PL spectra and time-resolved PL decay with an effective mass modeling taking quantum confinement and dielectric confinement anisotropy into account. This approach exposes a thickness-dependent bright-dark exciton splitting reaching 32.3meV for the 2ML NPLs. The model also reveals a 5-16 meV splitting of the bright exciton states with transition dipoles polarized parallel and perpendicular to the NPL surfaces, the order of which is reversed for the thinnest NPLs, as confirmed by TR-PL measurements. Accordingly, the individual bright states must be taken into account, while the dark exciton state strongly affects the optical properties of the thinnest NPLs even at room temperature. Significantly, the derived model can be generalized for any isotropically or anisotropically confined nanostructure. △ Less

Submitted 1 October, 2021; originally announced October 2021.

Statistical techniques to estimate the SARS-CoV-2 infection fatality rate

Authors: Mikael Mieskolainen, Robert Bainbridge, Oliver Buchmueller, Louis Lyons, Nicholas Wardle

Abstract: The determination of the infection fatality rate (IFR) for the novel SARS-CoV-2 coronavirus is a key aim for many of the field studies that are currently being undertaken in response to the pandemic. The IFR together with the basic reproduction number $R_0$, are the main epidemic parameters describing severity and transmissibility of the virus, respectively. The IFR can be also used as a basis for… ▽ More The determination of the infection fatality rate (IFR) for the novel SARS-CoV-2 coronavirus is a key aim for many of the field studies that are currently being undertaken in response to the pandemic. The IFR together with the basic reproduction number $R_0$, are the main epidemic parameters describing severity and transmissibility of the virus, respectively. The IFR can be also used as a basis for estimating and monitoring the number of infected individuals in a population, which may be subsequently used to inform policy decisions relating to public health interventions and lockdown strategies. The interpretation of IFR measurements requires the calculation of confidence intervals. We present a number of statistical methods that are relevant in this context and develop an inverse problem formulation to determine correction factors to mitigate time-dependent effects that can lead to biased IFR estimates. We also review a number of methods to combine IFR estimates from multiple independent studies, provide example calculations throughout this note and conclude with a summary and "best practice" recommendations. The developed code is available online. △ Less

Submitted 19 November, 2020; originally announced December 2020.

Comments: 50 pages, 13 figures

Reproducibility and Replication of Experimental Particle Physics Results

Authors: Thomas R. Junk, Louis Lyons

Abstract: Recently, much attention has been focused on the replicability of scientific results, causing scientists, statisticians, and journal editors to examine closely their methodologies and publishing criteria. Experimental particle physicists have been aware of the precursors of non-replicable research for many decades and have many safeguards to ensure that the published results are as reliable as pos… ▽ More Recently, much attention has been focused on the replicability of scientific results, causing scientists, statisticians, and journal editors to examine closely their methodologies and publishing criteria. Experimental particle physicists have been aware of the precursors of non-replicable research for many decades and have many safeguards to ensure that the published results are as reliable as possible. The experiments require large investments of time and effort to design, construct, and operate. Large collaborations produce and check the results, and many papers are signed by more than three thousand authors. This paper gives an introduction to what experimental particle physics is and to some of the tools that are used to analyze the data. It describes the procedures used to ensure that results can be computationally reproduced, both by collaborators and by non-collaborators. It describes the status of publicly available data sets and analysis tools that aid in reproduction and recasting of experimental results. It also describes methods particle physicists use to maximize the reliability of the results, which increases the probability that they can be replicated by other collaborations or even the same collaborations with more data and new personnel. Examples of results that were later found to be false are given, both with failed replication attempts and one with alarmingly successful replications. While some of the characteristics of particle physics experiments are unique, many of the procedures and techniques can be and are used in other fields. △ Less

Submitted 5 May, 2021; v1 submitted 15 September, 2020; originally announced September 2020.

Comments: 50 pages, 6 figures. Please see https://hdsr.mitpress.mit.edu/pub/32yz0u49/release/1 for a thoughtful comment by Andrew Fowlie, and https://hdsr.mitpress.mit.edu/pub/57tywz64/release/1 for the authors' response

Report number: FERMILAB-PUB-20-649-ND

Journal ref: Harvard Data Science Review 2(4), Fall 2020

Radiative capture rates at deep defects from electronic structure calculations

Authors: Cyrus E. Dreyer, Audrius Alkauskas, John L. Lyons, Chris G. Van de Walle

Abstract: We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattice relaxations are accurately described with hybrid density functional theory. Calculations of capture coefficients provide an additional validation of the accuracy of these functionals in dealing with localized defect st… ▽ More We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattice relaxations are accurately described with hybrid density functional theory. Calculations of capture coefficients provide an additional validation of the accuracy of these functionals in dealing with localized defect states. We also discuss the validity of the Condon approximation, showing that even in the event of large lattice relaxations the approximation is accurate. We test the method on GaAs:$V_\text{Ga}$-$\text{Te}_\text{As}$ and GaN:C$_\text{N}$, for which reliable experiments are available, and demonstrate very good agreement with measured capture coefficients. △ Less

Submitted 6 August, 2020; originally announced August 2020.

Comments: 6 pages, 2 figures

Interpretable Models for Understanding Immersive Simulations

Authors: Nicholas Hoernle, Kobi Gal, Barbara Grosz, Leilah Lyons, Ada Ren, Andee Rubin

Abstract: This paper describes methods for comparative evaluation of the interpretability of models of high dimensional time series data inferred by unsupervised machine learning algorithms. The time series data used in this investigation were logs from an immersive simulation like those commonly used in education and healthcare training. The structures learnt by the models provide representations of partic… ▽ More This paper describes methods for comparative evaluation of the interpretability of models of high dimensional time series data inferred by unsupervised machine learning algorithms. The time series data used in this investigation were logs from an immersive simulation like those commonly used in education and healthcare training. The structures learnt by the models provide representations of participants' activities in the simulation which are intended to be meaningful to people's interpretation. To choose the model that induces the best representation, we designed two interpretability tests, each of which evaluates the extent to which a model's output aligns with people's expectations or intuitions of what has occurred in the simulation. We compared the performance of the models on these interpretability tests to their performance on statistical information criteria. We show that the models that optimize interpretability quality differ from those that optimize (statistical) information theoretic criteria. Furthermore, we found that a model using a fully Bayesian approach performed well on both the statistical and human-interpretability measures. The Bayesian approach is a good candidate for fully automated model selection, i.e., when direct empirical investigations of interpretability are costly or infeasible. △ Less

Submitted 4 May, 2020; v1 submitted 24 September, 2019; originally announced September 2019.

Comments: To be published in IJCAI 2020

PHYSTAT$ν$ at CERN (January 2019)

Authors: Louis Lyons

Abstract: A short overview is provided of the recent PHYSTAT$ν$ meeting at CERN, which dealt with statistical issues relevant for neutrino experiments. A short overview is provided of the recent PHYSTAT$ν$ meeting at CERN, which dealt with statistical issues relevant for neutrino experiments. △ Less

Submitted 24 May, 2019; originally announced May 2019.

Comments: Talk delivered at NuPhys2018,`Prospects in Neutrino Physics', Cavendish Conference Centre, London, UK, December 19--21, 2018. 7 pages, 1 figure

Defect identification based on first-principles calculations for deep level transient spectroscopy

Authors: Darshana Wickramaratne, Cyrus E. Dreyer, Bartomeu Monserrat, Jimmy-Xuan Shen, John L. Lyons, Audrius Alkauskas, Chris G. Van de Walle

Abstract: Deep level transient spectroscopy (DLTS) is used extensively to study defects in semiconductors. We demonstrate that great care should be exercised in interpreting activation energies extracted from DLTS as ionization energies. We show how first-principles calculations of thermodynamic transition levels, temperature effects of ionization energies, and nonradiative capture coefficients can be used… ▽ More Deep level transient spectroscopy (DLTS) is used extensively to study defects in semiconductors. We demonstrate that great care should be exercised in interpreting activation energies extracted from DLTS as ionization energies. We show how first-principles calculations of thermodynamic transition levels, temperature effects of ionization energies, and nonradiative capture coefficients can be used to accurately determine actual activation energies that can be directly compared with DLTS. Our analysis is illustrated with hybrid functional calculations for two important defects in GaN that have similar thermodynamic transition levels, and shows that the activation energy extracted from DLTS includes a capture barrier that is temperature dependent, unique to each defect, and in some cases large in comparison to the ionization energy. By calculating quantities that can be directly compared with experiment, first-principles calculations thus offer powerful leverage in identifying the microscopic origin of defects detected in DLTS. △ Less

Submitted 11 October, 2018; originally announced October 2018.

Comments: Main text and Supplementary Material

Dayside magnetospheric and ionospheric responses to a foreshock transient on June 25, 2008: 2. 2-D evolution based on dayside auroral imaging

Authors: Boyi Wang, Yukitoshi Nishimura, Heli Hietala, Xiao-Chen Shen, Quanqi Shi, Hui Zhang, Larry Lyons, Ying Zou, Vassilis Angelopoulos, Yusuke Ebihara, Allan Weatherwax

Abstract: The foreshock region involves localized and transient structures such as foreshock cavities and hot flow anomalies due to solar wind-bow shock interactions, and foreshock transients have been shown to lead to magnetospheric and ionospheric responses. In this paper, the interaction between a foreshock transient and the magnetosphere-ionosphere system is investigated using dayside aurora imagers rev… ▽ More The foreshock region involves localized and transient structures such as foreshock cavities and hot flow anomalies due to solar wind-bow shock interactions, and foreshock transients have been shown to lead to magnetospheric and ionospheric responses. In this paper, the interaction between a foreshock transient and the magnetosphere-ionosphere system is investigated using dayside aurora imagers revealing structures and propagation in greater detail than previously possible. A foreshock transient was detected by THEMIS-B and C during 1535-1545 UT on June 25, 2008. THEMIS-A, D and E observed magnetopause compression, cold plasma enhancement and ULF waves in the dayside magnetosphere. The all-sky imager (ASI) at South Pole observed that both diffuse and discrete aurora brightened locally soon after the appearance of this foreshock transient. The diffuse aurora brightening, which corresponded to a region a few Re size in GSM-Y in the equatorial plane, propagated duskward with an average speed of ~100 km/s. Soon after the diffuse aurora brightened, discrete aurora also brightened and extended duskward, which was consistent with the motion of the foreshock transient as it swept through the magnetosheath while impacting the magnetopause. Equivalent horizontal currents measured by magnetometers revealed a pair of field-aligned currents (FACs) moving duskward consistent with motion of the discrete aurora patterns. We conclude that the high-resolution and two-dimensional observation of auroral responses by ground-based ASI can help to estimate the evolution and propagation of upstream foreshock transients and their substantial impacts on the magnetosphere-ionosphere coupling system, including magnetospheric compression and currents in the ionosphere. △ Less

Submitted 27 March, 2018; originally announced March 2018.

A Paradox about Likelihood Ratios?

Authors: Louis Lyons

Abstract: We consider whether the asymptotic distributions for the log-likelihood ratio test statistic are expected to be Gaussian or chi-squared. Two straightforward examples provide insight on the difference. We consider whether the asymptotic distributions for the log-likelihood ratio test statistic are expected to be Gaussian or chi-squared. Two straightforward examples provide insight on the difference. △ Less

Submitted 12 December, 2017; v1 submitted 2 November, 2017; originally announced November 2017.

Comments: 10 pages, no figures. Version 2 contains a new Section 4, for Gaussian probability densities (Version 1 considered only exponentials)

Practical Statistics

Authors: L. Lyons

Abstract: Accelerators and detectors are expensive, both in terms of money and human effort. It is thus important to invest effort in performing a good statistical analysis of the data, in order to extract the best information from it. This series of five lectures deals with practical aspects of statistical issues that arise in typical High Energy Physics analyses. Accelerators and detectors are expensive, both in terms of money and human effort. It is thus important to invest effort in performing a good statistical analysis of the data, in order to extract the best information from it. This series of five lectures deals with practical aspects of statistical issues that arise in typical High Energy Physics analyses. △ Less

Submitted 3 August, 2017; originally announced August 2017.

Comments: 26 pages, contribution to the CERN in the Proceedings of the 2015 CERN-Latin-American School of High-Energy Physics, Ibarra, Ecuador, 4 - 17 March 2015

Report number: CERN Yellow Report CERN 2016-005, pp. 245-270

Bright triplet excitons in lead halide perovskites

Authors: Michael A. Becker, Roman Vaxenburg, Georgian Nedelcu, Peter C. Sercel, Andrew Shabaev, Michael J. Mehl, John G. Michopoulos, Samuel G. Lambrakos, Noam Bernstein, John L. Lyons, Thilo Stöferle, Rainer F. Mahrt, Maksym V. Kovalenko, David J. Norris, Gabriele Rainò, Alexander L. Efros

Abstract: Nanostructured semiconductors emit light from electronic states known as excitons[1]. According to Hund's rules[2], the lowest energy exciton in organic materials should be a poorly emitting triplet state. Analogously, the lowest exciton level in all known inorganic semiconductors is believed to be optically inactive. These 'dark' excitons (into which the system can relax) hinder light-emitting de… ▽ More Nanostructured semiconductors emit light from electronic states known as excitons[1]. According to Hund's rules[2], the lowest energy exciton in organic materials should be a poorly emitting triplet state. Analogously, the lowest exciton level in all known inorganic semiconductors is believed to be optically inactive. These 'dark' excitons (into which the system can relax) hinder light-emitting devices based on semiconductor nanostructures. While strategies to diminish their influence have been developed[3-5], no materials have been identified in which the lowest exciton is bright. Here we show that the lowest exciton in quasi-cubic lead halide perovskites is optically active. We first use the effective-mass model and group theory to explore this possibility, which can occur when the strong spin-orbit coupling in the perovskite conduction band is combined with the Rashba effect [6-10]. We then apply our model to CsPbX3 (X=Cl,Br,I) nanocrystals[11], for which we measure size- and composition-dependent fluorescence at the single-nanocrystal level. The bright character of the lowest exciton immediately explains the anomalous photon-emission rates of these materials, which emit 20 and 1,000 times faster[12] than any other semiconductor nanocrystal at room[13-16] and cryogenic[17] temperatures, respectively. The bright exciton is further confirmed by detailed analysis of the fine structure in low-temperature fluorescence spectra. For semiconductor nanocrystals[18], which are already used in lighting[19,20], lasers[21,22], and displays[23], these optically active excitons can lead to materials with brighter emission and enhanced absorption. More generally, our results provide criteria for identifying other semiconductors exhibiting bright excitons with potentially broad implications for optoelectronic devices. △ Less

Submitted 10 July, 2017; originally announced July 2017.

Comments: 14 pages and 3 figures in the main text, Methods and extended data 16 pages which include 11 figures, and supporting information 28 pages

Journal ref: Nature 553, 189 (2018)

Summary of the recent PHYSTAT-$ν$ Workshops

Authors: Louis Lyons

Abstract: This is a summary of the recent PHYSTAT-$ν$ Workshops in Japan and at Fermilab, on `Statistical Issues in Experimental Neutrino Physics'. This is a summary of the recent PHYSTAT-$ν$ Workshops in Japan and at Fermilab, on `Statistical Issues in Experimental Neutrino Physics'. △ Less

Submitted 4 May, 2017; originally announced May 2017.

Comments: Talk presented at NuPhys2016 (London, 12-14 December 2016). 8 pages, LaTeX

Report number: NuPhys2016-Lyons

Combining parameter values or $p$-values

Authors: Louis Lyons, Emilien Chapon

Abstract: We review the methods to combine several measurements, in the form of parameter values or $p$-values. We review the methods to combine several measurements, in the form of parameter values or $p$-values. △ Less

Submitted 18 April, 2017; originally announced April 2017.

Comments: 15 pages, 4 figures

Statistical Issues in Neutrino Physics Analyses

Authors: Louis Lyons

Abstract: Various statistical issues relevant to searches for new physics or to parameter determination in analyses of data in neutrino experiments are briefly discussed. Various statistical issues relevant to searches for new physics or to parameter determination in analyses of data in neutrino experiments are briefly discussed. △ Less

Submitted 12 July, 2016; originally announced July 2016.

Comments: 12 pages, no figures. Talk presented at NuPhys2015 'Prospects in Neutrino Physics', December 2015

Report number: SNSN-323-63

Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors

Authors: Audrius Alkauskas, Cyrus E. Dreyer, John L. Lyons, Chris G. Van de Walle

Abstract: Defect-assisted recombination is an important limitation on efficiency of optoelectronic devices. However, since nonradiative capture rates decrease exponentially with energy of the transition, the mechanisms by which such recombination can take place in wide-band-gap materials are unclear. Using electronic structure calculations we uncover the crucial role of electronic excited states in nonradia… ▽ More Defect-assisted recombination is an important limitation on efficiency of optoelectronic devices. However, since nonradiative capture rates decrease exponentially with energy of the transition, the mechanisms by which such recombination can take place in wide-band-gap materials are unclear. Using electronic structure calculations we uncover the crucial role of electronic excited states in nonradiative recombination processes. The impact is elucidated with examples for the group-III nitrides, for which accumulating experimental evidence indicates that defect-assisted recombination limits efficiency. Our work provides new insights into the physics of nonradiative recombination, and the mechanisms are suggested to be ubiquitous in wide-band-gap semiconductors. △ Less

Submitted 18 May, 2016; originally announced May 2016.

Journal ref: Phys. Rev. B 93, 201304 (2016)

Observation of the rare $B^0_s\toμ^+μ^-$ decay from the combined analysis of CMS and LHCb data

Authors: The CMS, LHCb Collaborations, :, V. Khachatryan, A. M. Sirunyan, A. Tumasyan, W. Adam, T. Bergauer, M. Dragicevic, J. Erö, M. Friedl, R. Frühwirth, V. M. Ghete, C. Hartl, N. Hörmann, J. Hrubec, M. Jeitler, W. Kiesenhofer, V. Knünz, M. Krammer, I. Krätschmer, D. Liko, I. Mikulec, D. Rabady, B. Rahbaran , et al. (2807 additional authors not shown)

Abstract: A joint measurement is presented of the branching fractions $B^0_s\toμ^+μ^-$ and $B^0\toμ^+μ^-$ in proton-proton collisions at the LHC by the CMS and LHCb experiments. The data samples were collected in 2011 at a centre-of-mass energy of 7 TeV, and in 2012 at 8 TeV. The combined analysis produces the first observation of the $B^0_s\toμ^+μ^-$ decay, with a statistical significance exceeding six sta… ▽ More A joint measurement is presented of the branching fractions $B^0_s\toμ^+μ^-$ and $B^0\toμ^+μ^-$ in proton-proton collisions at the LHC by the CMS and LHCb experiments. The data samples were collected in 2011 at a centre-of-mass energy of 7 TeV, and in 2012 at 8 TeV. The combined analysis produces the first observation of the $B^0_s\toμ^+μ^-$ decay, with a statistical significance exceeding six standard deviations, and the best measurement of its branching fraction so far. Furthermore, evidence for the $B^0\toμ^+μ^-$ decay is obtained with a statistical significance of three standard deviations. The branching fraction measurements are statistically compatible with SM predictions and impose stringent constraints on several theories beyond the SM. △ Less

Submitted 17 August, 2015; v1 submitted 17 November, 2014; originally announced November 2014.

Comments: Correspondence should be addressed to cms-and-lhcb-publication-committees@cern.ch

Report number: CERN-PH-EP-2014-220, CMS-BPH-13-007, LHCb-PAPER-2014-049

Journal ref: Nature 522, 68-72 (04 June 2015)

Statistical Issues in Searches for New Physics

Authors: Louis Lyons

Abstract: Given the cost, both financial and even more importantly in terms of human effort, in building High Energy Physics accelerators and detectors and running them, it is important to use good statistical techniques in analysing data. Some of the statistical issues that arise in searches for New Physics are discussed briefly. They include topics such as: Should we insist on the 5 sigma criterion for… ▽ More Given the cost, both financial and even more importantly in terms of human effort, in building High Energy Physics accelerators and detectors and running them, it is important to use good statistical techniques in analysing data. Some of the statistical issues that arise in searches for New Physics are discussed briefly. They include topics such as: Should we insist on the 5 sigma criterion for discovery claims? The probability of A, given B, is not the same as the probability of B, given A. The meaning of p-values. What is Wilks Theorem and when does it not apply? How should we deal with the `Look Elsewhere Effect'? Dealing with systematics such as background parametrisation. Coverage: What is it and does my method have the correct coverage? The use of p0 versus p1 plots. △ Less

Submitted 5 September, 2014; originally announced September 2014.

Comments: This is the write-up for the Proceedings of a talk delivered at the LHCP2014 Conference at Columbia University, New York in June 2014no diagrams 5 pages long,

Testing Hypotheses in Particle Physics: Plots of $p_{0}$ Versus $p_{1}$

Authors: Luc Demortier, Louis Lyons

Abstract: For situations where we are trying to decide which of two hypotheses $H_{0}$ and $H_{1}$ provides a better description of some data, we discuss the usefulness of plots of $p_{0}$ versus $p_{1}$, where $p_{i}$ is the $p$-value for testing $H_{i}$. They provide an interesting way of understanding the difference between the standard way of excluding $H_{1}$ and the $CL_{s}$ approach; the Punzi defini… ▽ More For situations where we are trying to decide which of two hypotheses $H_{0}$ and $H_{1}$ provides a better description of some data, we discuss the usefulness of plots of $p_{0}$ versus $p_{1}$, where $p_{i}$ is the $p$-value for testing $H_{i}$. They provide an interesting way of understanding the difference between the standard way of excluding $H_{1}$ and the $CL_{s}$ approach; the Punzi definition of sensitivity; the relationship between $p$-values and likelihood ratios; and the probability of observing misleading evidence. They also help illustrate the Law of the Iterated Logarithm and the Jeffreys-Lindley paradox. △ Less

Submitted 26 August, 2014; originally announced August 2014.

Comments: 46 pages, 19 figures

Raster scan or 2-D approach?

Authors: Louis Lyons

Abstract: We consider the relative merits of two different approaches to discovery or exclusion of new phenomena, a raster scan or a 2-dimensional approach. We consider the relative merits of two different approaches to discovery or exclusion of new phenomena, a raster scan or a 2-dimensional approach. △ Less

Submitted 29 April, 2014; originally announced April 2014.

Comments: 14 pages, 4 figures

Discovering the Significance of 5 sigma

Authors: Louis Lyons

Abstract: We discuss the traditional criterion for discovery in Particle Physics of requiring a significance corresponding to at least 5 sigma; and whether a more nuanced approach might be better. We discuss the traditional criterion for discovery in Particle Physics of requiring a significance corresponding to at least 5 sigma; and whether a more nuanced approach might be better. △ Less

Submitted 4 October, 2013; originally announced October 2013.

Comments: 7 pages

First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO

Authors: Audrius Alkauskas, John L. Lyons, Daniel Steiauf, Chris G. Van de Walle

Abstract: We present a theoretical study of broadening of defect luminescence bands due to vibronic coupling. Numerical proof is provided for the commonly used assumption that a multi-dimensional vibrational problem can be mapped onto an effective one-dimensional configuration coordinate diagram. Our approach is implemented based on density functional theory with a hybrid functional, resulting in luminescen… ▽ More We present a theoretical study of broadening of defect luminescence bands due to vibronic coupling. Numerical proof is provided for the commonly used assumption that a multi-dimensional vibrational problem can be mapped onto an effective one-dimensional configuration coordinate diagram. Our approach is implemented based on density functional theory with a hybrid functional, resulting in luminescence lineshapes for important defects in GaN and ZnO that show unprecedented agreement with experiment. We find clear trends concerning effective parameters that characterize luminescence bands of donor- and acceptor-type defects, thus facilitating their identification. △ Less

Submitted 12 March, 2013; originally announced March 2013.

Journal ref: Phys. Rev. Lett. 109, 267401 (2012)

Bayes and Frequentism: a Particle Physicist's perspective

Authors: Louis Lyons

Abstract: In almost every scientific field, an experiment involves collecting data and then analysing it. The analysis stage will often consist in trying to extract some physical parameter and estimating its uncertainty; this is known as Parameter Determination. An example would be the determination of the mass of the top quark, from data collected from high energy proton-proton collisions. A different aim… ▽ More In almost every scientific field, an experiment involves collecting data and then analysing it. The analysis stage will often consist in trying to extract some physical parameter and estimating its uncertainty; this is known as Parameter Determination. An example would be the determination of the mass of the top quark, from data collected from high energy proton-proton collisions. A different aim is to choose between two possible hypotheses. For example, are data on the recession speed s of distant galaxies proportional to their distance d, or do they fit better to a model where the expansion of the Universe is accelerating? There are two fundamental approaches to such statistical analyses - Bayesian and Frequentist. This article discusses the way they differ in their approach to probability, and then goes on to consider how this affects the way they deal with Parameter Determination and Hypothesis Testing. The examples are taken from every-day life and from Particle Physics. △ Less

Submitted 7 January, 2013; originally announced January 2013.

Open statistical issues in particle physics

Authors: Louis Lyons

Abstract: Many statistical issues arise in the analysis of Particle Physics experiments. We give a brief introduction to Particle Physics, before describing the techniques used by Particle Physicists for dealing with statistical problems, and also some of the open statistical questions. Many statistical issues arise in the analysis of Particle Physics experiments. We give a brief introduction to Particle Physics, before describing the techniques used by Particle Physicists for dealing with statistical problems, and also some of the open statistical questions. △ Less

Submitted 11 November, 2008; originally announced November 2008.

Comments: Published in at http://dx.doi.org/10.1214/08-AOAS163 the Annals of Applied Statistics (http://www.imstat.org/aoas/) by the Institute of Mathematical Statistics (http://www.imstat.org)

Report number: IMS-AOAS-AOAS163

Journal ref: Annals of Applied Statistics 2008, Vol. 2, No. 3, 887-915

Search for First-Generation Scalar Leptoquarks in $\bm{p \bar{p}}$ collisions at $\sqrt{s}$=1.96 TeV

Authors: The CDF Collaboration, D. Acosta, J. Adelman, T. Affolder, T. Akimoto, M. G. Albrow, D. Ambrose, S. Amerio, D. Amidei, A. Anastassov, K. Anikeev, A. Annovi, J. Antos, M. Aoki, G. Apollinari, T. Arisawa, J-F. Arguin, A. Artikov, W. Ashmanskas, A. Attal, F. Azfar, P. Azzi-Bacchetta, N. Bacchetta, H. Bachacou, W. Badgett , et al. (605 additional authors not shown)

Abstract: We report on a search for pair production of first-generation scalar leptoquarks ($LQ$) in $p \bar{p}$ collisions at $\sqrt{s}$=1.96 TeV using an integrated luminosity of 203 $pb^{-1}$ collected at the Fermilab Tevatron collider by the CDF experiment. We observe no evidence for $LQ$ production in the topologies arising from $LQ \bar{LQ} \to eqeq$ and $LQ \bar{LQ} \to eq νq$, and derive 95% C.L.… ▽ More We report on a search for pair production of first-generation scalar leptoquarks ($LQ$) in $p \bar{p}$ collisions at $\sqrt{s}$=1.96 TeV using an integrated luminosity of 203 $pb^{-1}$ collected at the Fermilab Tevatron collider by the CDF experiment. We observe no evidence for $LQ$ production in the topologies arising from $LQ \bar{LQ} \to eqeq$ and $LQ \bar{LQ} \to eq νq$, and derive 95% C.L. upper limits on the $LQ$ production cross section. %as a function of $β$, where $β$ is the branching fraction for $LQ \to eq$. The results are combined with those obtained from a separately reported CDF search in the topology arising from $LQ\bar{LQ} \to νq νq$ and 95% C.L. lower limits on the LQ mass as a function of $β= BR(LQ \to eq) $ are derived. The limits are 236, 205 and 145 GeV/c$^2$ for $β$ = 1, $β$ = 0.5 and $β$ = 0.1, respectively. △ Less

Submitted 29 June, 2005; originally announced June 2005.

Comments: submitted to PRL

Report number: FERMILAB-PUB-05-254-E

Journal ref: Phys.Rev.D72:051107,2005

Comparison of Three-jet Events in Proton-Antiproton Collisions at Center-of-mass Energy 1.8 TeV to Predictions from a Next-to-leading Order QCD Calculation

Authors: D. Acosta, T. Affolder, M. G. Albrow, D. Ambrose, D. Amidei, K. Anikeev, J. Antos, G. Apollinari, T. Arisawa, A. Artikov, W. Ashmanskas, F. Azfar, P. Azzi-Bacchetta, N. Bacchetta, H. Bachacou, W. Badgett, A. Barbaro-Galtieri, V. E. Barnes, B. A. Barnett, S. Baroiant, M. Barone, G. Bauer, F. Bedeschi, S. Behari, S. Belforte , et al. (388 additional authors not shown)

Abstract: The properties of three-jet events with total transverse energy greater than 320 GeV and individual jet energy greater than 20 GeV have been analyzed and compared to absolute predictions from a next-to-leading order (NLO) perturbative QCD calculation. These data, of integrated luminosity 86 pb^-1, were recorded by the CDF Experiment for proton-antiproton collisions at sqrt{s}=1.8 TeV. This study… ▽ More The properties of three-jet events with total transverse energy greater than 320 GeV and individual jet energy greater than 20 GeV have been analyzed and compared to absolute predictions from a next-to-leading order (NLO) perturbative QCD calculation. These data, of integrated luminosity 86 pb^-1, were recorded by the CDF Experiment for proton-antiproton collisions at sqrt{s}=1.8 TeV. This study tests a model of higher order QCD processes that result in gluon emission and can be used to estimate the magnitude of the contribution of processes higher than NLO. The total cross section is measured to be 466 +/- 3(stat.)^{+207}_{-70}(syst.) pb. The differential cross section is furthermore measured for all kinematically accessible regions of the Dalitz plane, including those for which the theoretical prediction is unreliable. While the measured cross section is consistent with the theoretical prediction in magnitude, the two differ somewhat in shape in the Dalitz plane. △ Less

Submitted 6 October, 2004; originally announced October 2004.

Journal ref: Phys.Rev.D71:032002,2005

Interval estimation in the presence of nuisance parameters. 1. Bayesian approach

Authors: Joel Heinrich, Craig Blocker, John Conway, Luc Demortier, Louis Lyons, Giovanni Punzi, Pekka K. Sinervo

Abstract: We address the common problem of calculating intervals in the presence of systematic uncertainties. We aim to investigate several approaches, but here describe just a Bayesian technique for setting upper limits. The particular example we study is that of inferring the rate of a Poisson process when there are uncertainties on the acceptance and the background. Limit calculating software associate… ▽ More We address the common problem of calculating intervals in the presence of systematic uncertainties. We aim to investigate several approaches, but here describe just a Bayesian technique for setting upper limits. The particular example we study is that of inferring the rate of a Poisson process when there are uncertainties on the acceptance and the background. Limit calculating software associated with this work is available in the form of C functions. △ Less

Submitted 27 September, 2004; originally announced September 2004.

Comments: CDF Statistics Committee http://www-cdf.fnal.gov/physics/statistics/ Report, LaTeX, 30 pages, 11 eps files

Report number: CDF7117