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Diamond is a semiconductor material with remarkable structural, thermal, and electronic properties that has garnered significant interest in the field of electronics. Although hydrogen (H) and oxygen (O) terminations are conventionally favored in transistor designs, alternative options, such as silicon (Si) and germanium (Ge), are being explored because of their resilience to harsh processing conditions during fabrication. Density-functional theory was used to examine the non-oxidized and oxidized group-IV (Si and Ge)-terminated diamond (100) surfaces. The (3 × 1) reconstructed surfaces feature an ether configuration and show relative stability compared with the bare surface. Hybrid-functional calculations of the electronic properties revealed reduced fundamental bandgaps (<1 eV) and lower negative electron affinities (NEAs) than those of H-terminated diamond surfaces, which is attributed to the introduction of unoccupied Si (Ge) states and the depletion of negative charges. Furthermore, oxidation of these surfaces enhanced the stability of the diamond surfaces but resulted in two structural configurations: ether and ketone. Oxidized ether configurations displayed insulating properties with energy gaps of ∼4.3 ± 0.3 eV, similar to H-terminated diamond (100) surfaces, whereas bridged ether configurations exhibited metallic properties. Oxidization of the metallic ketone configurations leads to the opening of relatively smaller gaps in the range of 1.1–1.7 eV. Overall, oxidation induced a shift from NEAs to positive electron affinities, except for the reverse-ordered ketone surface with an NEA of −0.94 eV, a value comparable to the H-terminated diamond (100) surfaces. In conclusion, oxidized group-IV-terminated diamond surfaces offer enhanced stability compared to H-terminated surfaces and display unique structural and electronic properties that are influenced by surface bonding. [ABSTRACT FROM AUTHOR]

We have applied positron annihilation spectroscopy to study the vacancy-type defects in β-Ga2O3 single crystals. The three different types of crystals were prepared by Czochralski and edge-defined film-fed growth and doped with Fe, Mg, and Sn for semi-insulating and n-type characteristics. The crystals were also subjected to 6-MeV proton irradiation for controlled introduction of mono-vacancy defects. Positron lifetime and the details of the anisotropy of the Doppler broadening signals were measured as a function of temperature, and the results were compared with the annihilation signals predicted by theoretical calculations. We find Ga vacancies in all three basic split Ga vacancy configurations to dominate the positron data in the as-grown crystals. In contrast, unrelaxed Ga vacancies are found as the main defect introduced by the irradiation. [ABSTRACT FROM AUTHOR]

We have applied positron annihilation spectroscopy to study the vacancy-type defects in β-Ga2O3 single crystals. The three different types of crystals were prepared by Czochralski and edge-defined film-fed growth and doped with Fe, Mg, and Sn for semi-insulating and n-type characteristics. The crystals were also subjected to 6-MeV proton irradiation for controlled introduction of mono-vacancy defects. Positron lifetime and the details of the anisotropy of the Doppler broadening signals were measured as a function of temperature, and the results were compared with the annihilation signals predicted by theoretical calculations. We find Ga vacancies in all three basic split Ga vacancy configurations to dominate the positron data in the as-grown crystals. In contrast, unrelaxed Ga vacancies are found as the main defect introduced by the irradiation. [ABSTRACT FROM AUTHOR]

Cu(In,Ga) Se 2 (CIGS) and Cu 2 ZnSnS 4 (CZTS) are potential absorber materials for solar cell applications. We report an investigation of these materials using muon spin spectroscopy. In these experiments, positive muons produced at accelerator facilities (here the ISIS Facility, Rutherford Appleton Laboratory, U.K.) are implanted into the material and come to rest at interstitial sites in the host lattice. The muon is a sensitive local probe to study materials properties on an atomistic level. An advantage of the method is that interface properties can be studied by placing the probe particles at different depths in the sample. Muonium, the positive muon with an electron, can be considered as a light isotope of hydrogen (mass ratio 1/9) with almost identical electronic properties to hydrogen. Thus, muon spectroscopy provides also information about hydrogen in the host material. The aim of the present experiment is to obtain information about the muonium/hydrogen states formed in CIGS and CZTS solar cell materials. A major goal of the experiment is to obtain information about the physical embedding process of the implanted particle into the host lattice. The present study combines experimental measurements with total energy calculations in the framework of density functional theory. We obtain the final configurations of muonium in CZTS, that we discuss in parallel to those in CIGS. This allows us to deepen our understanding of the influence of the hydrogen impurity on the properties of these materials. We also discuss the final steps in the process of muon implantation in these materials. [ABSTRACT FROM AUTHOR]

We have investigated Interparticle Coulombic Electron Capture (ICEC) using an ab initio approach for two systems, H+ + H2O and H + H2O+. In this work, we have determined the contribution of virtual photon exchange and electron transfer to the total ICEC cross section as a function of the distance between the charged and neutral particles. Furthermore, we have shown that the relative orientation of the electron acceptor and neighbor systems affects the magnitude of the ICEC cross sections by at least two orders at relatively small distances. This geometry dependence, present even for distances as large as 10 a0, is due to the electron transfer contribution. The relative magnitude of each contribution to ICEC seems to depend on the system studied. By replacing the projectile electron with a positron, we have confirmed that electron transfer also takes place in positron collisions and that the charge of the projectile has a noticeable effect on the process, particularly at low scattering energies. [ABSTRACT FROM AUTHOR]

The concentration of vacancies and impurities in semiconductors plays a crucial role in determining their electrical, optical, and thermal properties. This study aims to clarify the nature of the interaction between positrons and ionized p-type impurities, emphasizing the similarities they share with the interaction between holes and this type of impurity. An overall strategy for investigating defects in semiconductor crystals that exhibit a combination of vacancies and p-type impurities is presented. By using positron annihilation spectroscopy, in particular, Doppler broadening of the annihilation radiation, we quantify the concentration of vacancies in epitaxial Si crystals grown by low-energy plasma-enhanced chemical vapor deposition. The vacancy number densities that we find are (1.2 ± 1.0) × 1017 cm−3 and (3.2 ± 1.5) × 1020 cm−3 for growth rates of 0.27 and 4.9 nm/s, respectively. Subsequent extended annealing of the Si samples effectively reduces the vacancy density below the sensitivity threshold of the positron technique. Secondary ion mass spectrometry indicates that the boron doping remains unaffected during the annealing treatment intended for vacancy removal. This study provides valuable insights into the intricate interplay between vacancies and ionized impurities with positrons in semiconductor crystals. The obtained results contribute to advance the control and understanding of material properties in heterostructures by emphasizing the significance of managing vacancy and dopant concentrations. [ABSTRACT FROM AUTHOR]

In this article, we develop a vibronic theory of clocking in molecular quantum cellular automata (QCA). The clocking mechanism is considered for a trigonal trimeric mixed-valence (MV) system with one mobile electron, which is shown to act as the dimeric unit encoding binary information (Boolean states 0 or 1) coupled to a third redox center (Null state). The model includes the electron transfer between the three centers; vibronic coupling of the mobile charge with the "breathing" modes, forming a double degenerate Jahn–Teller vibration of the molecular triangle; and two electric fields, one collinear to the dimeric unit, which controls the binary states, and the other perpendicular to this unit, performing clocking. In the framework of the adiabatic approximation, the potential surface of the trimeric system has been studied and the condition determining switching and clocking has been analyzed in terms of the two controlling fields and the vibronic and transfer parameters. A thorough understanding of the site populations is achieved through the quantum-mechanical solution of the vibronic problem, maintaining the adiabatic condition for the controlling fields. It is shown that a MV trimer can act as a molecular clocked QCA cell, with favorable conditions being a positive electron transfer parameter and sufficiently strong vibronic coupling. [ABSTRACT FROM AUTHOR]

A theoretical investigation of positron scattering from phosphorus-containing compounds (viz., PH 3 , P 2 H 4 , PCl 3 , PF 3 , PBr 3 , POF 3 , POCl 3 , and H 2 PO 4) is reported in this article. The quantum mechanical potential scattering approach is utilized to calculate integral elastic, excitation, momentum transfer, direct ionization, positronium formation, total ionization, inelastic, differential, and total cross sections on a fine energy grid from 1 to 5000 eV. The ionization contribution in the inelastic scattering is estimated using the complex scattering potential-ionization contribution technique. Prior research on positron collisions with these targets is scarce; as a result, the purpose of this study is to make up, at least in part, for this deficiency in cross-section data. In addition to being pertinent to positron transport analyses, such as Monte Carlo methods, the current results should be useful to benchmark the accuracy and validity of positron molecule collision computations and, more significantly, to compare these calculations with related electron scattering outcomes. Furthermore, the calculated cross sections of PH 3 are compared with NH 3 and other phosphorus-containing compounds. The analysis makes it abundantly evident that the atoms on the periphery of a molecule have a substantially larger impact on the scattering process than the central atom. To analyze the scattering dynamics of positrons and their anti-particle electrons, a comparative study of cross sections of H 2 PO 4 and H 2 SO 4 is also presented. For most of these targets, positron calculations are carried out for the first time. [ABSTRACT FROM AUTHOR]

Theoretical discussions are given on issues in relativistic molecular orbital theory to which the quantum electrodynamics (QED) Hamiltonian is applied. First, several QED Hamiltonians previously proposed are sifted by the orbital rotation invariance, the charge conjugation and time reversal invariance, and the nonrelativistic limit. The discussion on orbital rotation invariance shows that orbitals giving a stationary point of total energy should be adopted for QED Hamiltonians that are not orbital rotation invariant. A new total energy expression is then proposed, in which a counter term corresponding to the energy of the polarized vacuum is subtracted from the total energy. This expression prevents the possibility of total energy divergence due to electron correlations, stemming from the fact that the QED Hamiltonian does not conserve the number of particles. Finally, based on the Hamiltonian and energy expression, the Dirac–Hartree–Fock (DHF) and electron correlation methods are reintroduced. The QED-based DHF equation is shown to give information on positrons from negative-energy orbitals while having the same form as the conventional DHF equation. Three electron correlation methods are derived: the QED-based configuration interactions and single- and multireference perturbation methods. Numerical calculations show that the total energy of the QED Hamiltonian indeed diverged and that the counter term is effective in avoiding the divergence. The relativistic molecular orbital theory presented in this article also provides a methodology for dealing with systems containing positrons based on the QED Hamiltonian. [ABSTRACT FROM AUTHOR]

We here report theoretical triply differential cross sections (TDCS) for 250 eV electron and positron impact ionization of the methane molecule calculated within the second-order distorted-wave Born approximation (DWBA2) for various momentum transfer conditions. The experimental data taken from Işık et al. [J. Phys. B: At., Mol. Opt. Phys. 49, 065203 (2016)] will be compared with the current theoretical predictions as well as molecular three body distorted wave (M3DW) approximation and generalized Sturmian function (GSF) theoretical models in a non-coplanar geometry. In the low analyzer scattering plane, the results obtained within the DWBA2 theory show better agreement with the experimental results compared to the GSF results. The M3DW results also exhibit agreement with the experimental results, in particular in the perpendicular plane geometry. Furthermore, significant differences between electron and positron TDCS were observed. [ABSTRACT FROM AUTHOR]

This article reports the first measurements of high-energy photons produced with the high-intensity PETawatt Aquitaine Laser (PETAL) laser. The experiments were performed during the commissioning of the laser. The laser had an energy of about 400 J, an intensity of 8 × 1018 W cm−2, and a pulse duration of 660 fs (FWHM). It was shot at a 2 mm-thick solid tungsten target. The high-energy photons were produced mainly from the bremsstrahlung process for relativistic electrons accelerated inside a plasma generated on the front side of the target. This paper reports measurements of electrons, protons and photons. Hot electrons up to ≈35 MeV with a few-MeV temperature were recorded by a spectrometer, called SESAME (Spectre ÉlectronS Angulaire Moyenne Énergie). K- and L-shells were clearly detected by a photon spectrometer called SPECTIX (Spectromètre Petal à Cristal en TransmIssion pour le rayonnnement X). High-energy photons were diagnosed by CRACC-X (Cassette de RAdiographie Centre Chambre-rayonnement X), a bremsstrahlung cannon. Bremsstrahlung cannon analysis is strongly dependent on the hypothesis adopted for the spectral shape. Different shapes can exhibit similar reproductions of the experimental data. To eliminate dependence on the shape hypothesis and to facilitate analysis of the data, simulations of the interaction were performed. To model the mechanisms involved, a simulation chain including hydrodynamic, particle-in-cell, and Monte Carlo simulations was used. The simulations model the preplasma generated at the front of the target by the PETAL laser prepulse, the acceleration of electrons inside the plasma, the generation of MeV-range photons from these electrons, and the response of the detector impacted by the energetic photon beam. All this work enabled reproduction of the experimental data. The high-energy photons produced have a large emission angle and an exponential distribution shape. In addition to the analysis of the photon spectra, positron production was also investigated. Indeed, if high-energy photons are generated inside the solid target, some positron/electron pairs may be produced by the Bethe–Heitler process. Therefore, the positron production achievable within the PETAL laser facility was quantified. To conclude the study, the possibility of creating electron/positron pairs through the linear Breit–Wheeler process with PETAL was investigated. [ABSTRACT FROM AUTHOR]

Based on the demand for an improvement in various corpuscle types of current injection, the objective of this technique is to provide a new concept of carrier generators for optoelectronic pump and injection devices. This investigation is conducted to improve current injection by using a particle other than the electron. The idea was conceived from condensed matter physics for a technique to implement positron for carrier transport in semiconductors with the source based on localized emissions. A radioactive source such as 22Na is incident on a tungsten vane moderator, thus having positive electrons flowing and tunneling as well as a laser-driven high-quality positron into semiconductor-based devices. In addition, tantalum arsenide (TaAs) hosting Weyl particles has been discovered to hold significant potential for cutting-edge technological uses. Injection of different carriers and their behavior in semiconductors will lead to the emergence of solid state optoelectronics with different carrier injections that possesses a high energy (100–500 keV) and the possibility of maximum energy that is approximately several tens of megaelectron volts. Significantly, these various carrier sources have a larger range of operational settings and output characteristics due to their various underlying emission principles, thus obtaining a greater kinetic energy for a positron. The transformation to Weyl fermions carries electric charge via a device far more quickly than ordinary electrons, therefore unlocking the potential of new materials with unusual transport properties. [ABSTRACT FROM AUTHOR]

The morphology is a crucial indicator for diagnosing a low-energy, low-brightness particle beam. However, conventional positron beam diagnosis, based on the pixel scanning principle, is limited by physical constraints, such as the resolution of detector pixels. Here, we have presented a novel slow positron diagnosis method using compressive sampling. With a 100 × 100 pixel-sized mask, for example, the positron beam morphology can be significantly reconstructed with a peak signal-to-noise ratio of ∼40 dB, even at half the sampling rate compared to pixel scanning. It explores a promising approach for positron beam diagnosis with an ultra-high resolution and fast sampling rates. [ABSTRACT FROM AUTHOR]

The dissemination of positron-acoustic (PA) nonlinear structures, including the solitary waves (SWs) and cnoidal waves (CWs), is analyzed in an unmagnetized electron–positron–ion (e–p–i) plasma having inertial cold positrons and inertialess Cairns distributed electrons and Maxwellian positrons as well as immobile positive ions. The reductive perturbation method (RPM) is introduced to reduce the fluid equations to this model to the Korteweg–de Vries (KdV) type equation for studying small amplitude PA waves (PAWs). Moreover, the Kawahara (sometimes called the fifth-order KdV) equation is also obtained to investigate the characteristics of large amplitude PAWs. The effects of related parameters, such as nonthermal parameters, hot positron concentration, electron concentration, and temperature ratios, are numerically examined on the features of SWs and CWs. [ABSTRACT FROM AUTHOR]

We studied the stability of a system consisting of a positron (e+) and two lithium anions, [Li−; e+; Li−], using first-principles quantum Monte Carlo calculations combined with the multi-component molecular orbital method. While diatomic lithium molecular dianions Li 2 2 − are unstable, we found that its positronic complex can form a bound state with respect to the lowest energy decay into the dissociation channel Li 2 − and a positronium (Ps). The [Li−; e+; Li−] system has the minimum energy at the internuclear distance of ∼3 Å, which is close to the equilibrium internuclear distance of Li 2 − . At the minimum energy structure both an excess electron and a positron are delocalized as orbiting around the Li 2 − molecular anion core. A dominant feature of such a positron bonding structure is described as the Ps fraction bound to Li 2 − , unlike the covalent positron bonding scheme for the electronically isovalent [H−; e+; H−] complex. [ABSTRACT FROM AUTHOR]

Radiation-induced property changes in materials originate from the energy transfer from an incoming particle to the existing lattice, displacing atoms. The displaced atoms can cause the formation of extended defects including dislocation loops, voids, or precipitates. The non-equilibrium defects created during damage events determine the extent of these larger defects and are a function of dose rate, material, and temperature. However, these defects are transient and can only be probed indirectly. This work presents direct experimental measurements and evidence of irradiated non-equilibrium vacancy formation, where in situ positron annihilation spectroscopy was used to prove the generation of non-equilibrium defects in silicon. [ABSTRACT FROM AUTHOR]

The formulas obtained for deconvolution of positron mean lifetime results in the sequential etching technique for detecting defect depth profiles are presented. In this experiment, only the conventional positron lifetime measurement with radioisotope-based positrons is used. The important role of the positron implantation profile is discussed. These formulas were successfully used to describe the depth profile of defects formed in sliding contact in pure vanadium. Two different layers were detected below the surface. [ABSTRACT FROM AUTHOR]

We propose a positron acceleration scheme in which a laser-driven positron beam is injected into a solid target hit by a laser beam and accelerated in the sheath field on the target back side. The positron beam injection and acceleration in the target have been investigated with numerical simulation. The feasibility of such an acceleration scheme was proved according to the simulation results, which show that a 10 MeV positron beam can be accelerated up to 30 MeV. The dependency of the positron beam properties on the positron injection location, injection time, and target thickness was studied. Related acceleration details were obtained and analyzed. The acceleration scheme provides a method in positron energy controlling and its related applications. [ABSTRACT FROM AUTHOR]

The positronium chemistry of a Fe2+/3+ solution is studied under full electrochemical control. For this novel approach to positronium electrochemistry, a suitable cell setup is used, which allows simultaneously both electrochemical measurements and positron annihilation spectroscopy. For the Fe2+/3+ redox couple, positronium serves as an ideally suited atomic probe owing to the rather different positronium chemistry of Fe2+ (spin conversion) and Fe3+ (total positronium inhibition and oxidation). This enabled the precise in situ monitoring of oxidation and reduction by means of positron lifetime upon slow cycling voltammetry or galvanostatic charging. The variation of the mean positron lifetime with the Fe2+/3+ concentration ratio could be quantitatively described by a reaction rate model for positronium formation and annihilation. An asymmetric behavior of the variation of the mean positron lifetime with applied potential, as compared to the simultaneously recorded symmetric current–potential curve, could be explained by the stronger influence of Fe3+ on the characteristics of positronium formation and annihilation. The highly reversible galvanostatic charging behavior monitored by positron lifetime underlines the attractive application potentials of positronium electrochemistry for in situ studies of iron-based redox-flow battery electrolytes. [ABSTRACT FROM AUTHOR]

It is found that the polarity reversal phenomenon occurs in the nanosecond pulse breakdown experiment. Two-dimensional axisymmetric particle-in-cell/Monte Carlo collisions' calculation is used to observe energetic electrons at positive nanosecond pulse voltage in atmospheric air and compared with previous calculation results under negative polarity in an attempt to explain the polarity reversal phenomenon. During the evolution of the positive polarity discharge, the difference in spatial net charge distribution leads to distortion of the electric field, which makes the electric field in the area of the ionization channel head very high, exceeding the threshold at which electrons can enter the high-energy state. The simulation results show that although electrons travel in the opposite direction to the ionization channel, energetic electrons can also be generated during the positive polarity discharge's evolution, which may differ from what some researchers expected. However, it is also found that the maximum energy of energetic electrons under positive nanosecond pulse voltage is lower than that under negative nanosecond pulse voltage (only about 1/4). This may be mainly because in the case of positive polarity, the energetic electrons in the head of the ionization channel will move to the low-field intensity region inside the ionization channel and cannot be accelerated continuously. However, it must be pointed out that in the case of positive polarity, energetic electrons still contribute significantly to the rapid breakdown of the air gap. This study provides a deeper understanding of the physics of nanosecond pulse discharge. [ABSTRACT FROM AUTHOR]

We report the implementation of effective quantum electrodynamics (QED) potentials for all-electron four-component relativistic molecular calculations using the DIRAC code. The potentials are also available for two-component calculations, being properly picture-change transformed. The latter point is important; we demonstrate through atomic calculations that picture-change errors are sizable. Specifically, we have implemented the Uehling potential [E. A. Uehling, Phys. Rev. 48, 55 (1935)] for vacuum polarization and two effective potentials [P. Pyykkö and L.-B. Zhao, J. Phys. B: At., Mol. Opt. Phys. 36, 1469 (2003) and V. V. Flambaum and J. S. M. Ginges, Phys. Rev. A 72, 052115 (2005)] for electron self-energy. We provide extensive theoretical background for these potentials, hopefully reaching an audience beyond QED specialists. We report the following sample applications: (i) We first confirm the conjecture of P. Pyykkö that QED effects are observable for the AuCN molecule by directly calculating ground-state rotational constants B0 of the three isotopomers studied by microwave spectroscopy; QED brings the corresponding substitution Au–C bond length rs from 0.23 to 0.04 pm agreement with experiment. (ii) In regard to spectroscopic constants of van der Waals dimers M2 (M = Hg, Rn, Cn, Og), QED induces bond length expansions on the order of 0.15(0.30) pm for row 6(7) dimers. (iii) We confirm that there is a significant change of valence s population of Pb in the reaction PbH4 → PbH2 + H2, which is thereby a good candidate for observing QED effects in chemical reactions, as proposed in [K. G. Dyall et al., Chem. Phys. Lett. 348, 497 (2001)]. We also find that whereas in PbH4 the valence 6s1/2 population resides in bonding orbitals, it is mainly found in nonbonding orbitals in PbH2. QED contributes 0.32 kcal/mol to the reaction energy, thereby reducing its magnitude by −1.27%. For corresponding hydrides of superheavy flerovium, the electronic structures are quite similar. Interestingly, the QED contribution to the reaction energy is of quite similar magnitude (0.35 kcal/mol), whereas the relative change is significantly smaller (−0.50%). This curious observation can be explained by the faster increase in negative vacuum polarization over positive electron self-energy contributions as a function of nuclear charge. [ABSTRACT FROM AUTHOR]

Minute examination of local lattice structures in matter affected by impurity doping is of special importance for the development of functional materials. In order to obtain microscopic information on spinel ferrites, in the present work, we introduced nonmagnetic In3+ ions in Fe3O4 and probed their site selectivity and the doping effect on the local lattice structures and bulk magnetism by means of 57Fe Mössbauer spectroscopy and positron annihilation spectroscopies. The Mössbauer parameters of the area intensity and isomer shift (IS) show that In3+ ions predominantly reside in the tetrahedral A site, especially at low doping level. With increasing concentration of In ions, however, they gradually occupy the octahedral B site replacing Fe3+ ions. Along with the site information, the IS values confirmed that the introduced In ions squeeze the B-site Fe ions at their nearest neighbors. Supporting results were obtained from positron annihilation lifetime spectroscopy; positron lifetimes become shorter with increasing In concentration, signifying that the oxygen ions are pressed by the introduced In ions resulting in lowering the volume of the adjacent lattice vacancies. The results of Doppler broadening spectroscopy also support the squeezing effect; the positrons in the vacancies adjacent to In ions are more likely to annihilate with the inner shell electrons of the surrounding oxygen ions as a result of a reduction in the vacancy volume. [ABSTRACT FROM AUTHOR]

Minute examination of local lattice structures in matter affected by impurity doping is of special importance for the development of functional materials. In order to obtain microscopic information on spinel ferrites, in the present work, we introduced nonmagnetic In3+ ions in Fe3O4 and probed their site selectivity and the doping effect on the local lattice structures and bulk magnetism by means of 57Fe Mössbauer spectroscopy and positron annihilation spectroscopies. The Mössbauer parameters of the area intensity and isomer shift (IS) show that In3+ ions predominantly reside in the tetrahedral A site, especially at low doping level. With increasing concentration of In ions, however, they gradually occupy the octahedral B site replacing Fe3+ ions. Along with the site information, the IS values confirmed that the introduced In ions squeeze the B-site Fe ions at their nearest neighbors. Supporting results were obtained from positron annihilation lifetime spectroscopy; positron lifetimes become shorter with increasing In concentration, signifying that the oxygen ions are pressed by the introduced In ions resulting in lowering the volume of the adjacent lattice vacancies. The results of Doppler broadening spectroscopy also support the squeezing effect; the positrons in the vacancies adjacent to In ions are more likely to annihilate with the inner shell electrons of the surrounding oxygen ions as a result of a reduction in the vacancy volume. [ABSTRACT FROM AUTHOR]

We present our ab initio study of UXO 2 (X = La, Ce, Pu, Am) compounds. Depending on the ionization of the associated element, trivalent or tetravalent, either uranium stays tetravalent as in UO 2 or it is pentavalent to compensate the charge. We study the evolution of the lattice parameter as a function of X content and in the presence of oxygen vacancies. We also calculate the formation energies of several vacancy defects and show that depending of the ionic state of X the most stable charge state can be either positive (tetravalent: Ce, Pu) or negative (trivalent: La, Am). We also consider the positron lifetime in the presence of these vacancies and we show that it is almost independent of the doping element and its amount. For uranium vacancies, the positron is always trapped, while for oxygen vacancies, the trapping seems to depend on the surrounding cation oxidation states. Finally, we show that different defects have similar positron lifetimes, resulting in extremely difficult defect identification with dedicated experimental studies as the positron annihilation spectroscopy. [ABSTRACT FROM AUTHOR]

This paper comprehensively investigates the oblique propagation of ion-acoustic solitary waves (IASWs) with arbitrary amplitude in a magnetoplasma consisting of inertialess non-Maxwellian (nonthermal) electrons, inertialess Maxwellian positrons, and inertial adiabatically heated ions. It is postulated that the positive ions demonstrate adiabatic behavior that is distinguished by anisotropic thermal pressure. The study utilizes Sagdeev's pseudopotential theory to analyze the fluid equations of the plasma model and reduce them to the energy equation. Different plasma configuration factors, such as nonthermal parameters, positron concentration, and parallel and perpendicular ion pressure, are being studied to see how they affect the properties of solitary waves with large amplitudes. The findings demonstrate the simultaneous coexistence of compressive and rarefactive IASWs, significantly influenced by positrons and nonthermal electron parameters. The study provides valuable insights into wave phenomena in magnetized plasmas and presents possible applications in both Space and laboratory plasma environments. [ABSTRACT FROM AUTHOR]

Two new positronic molecules have been recently discovered: e + H − 2 [Charry et al., Angew. Chem., Int. Ed. 57, 8859 (2018)] and (PsH)2 [D. Bressanini, J. Chem. Phys. 155, 054306 (2021)]. These molecules seem to be stabilized by a new type of bond, the positronic bond, where one or two positrons are directly responsible for the bonding of two otherwise repelling negative ions. We show that an additional positron can attach to (PsH)2 to form a locally stable species with three positrons whose potential energy curve shows an equilibrium structure at about 8 bohr and a binding energy of 11.5(5) mhartree with respect to the dissociation into PsH + e+PsH. This molecule, tentatively called e+(PsH)2, is the first system with three positrons discovered. [ABSTRACT FROM AUTHOR]

It is well-known experimentally that the positively charged muon and the muonium atom may bind to molecules and solids, and through muon's magnetic interaction with unpaired electrons, valuable information on the local environment surrounding the muon is deduced. Theoretical understanding of the structure and properties of resulting muonic species requires accurate and efficient quantum mechanical computational methodologies. In this paper, the two-component density functional theory (TC-DFT), as a first principles method, which treats electrons and the positive muon on an equal footing as quantum particles, is introduced and implemented computationally. The main ingredient of this theory, apart from the electronic exchange–correlation functional, is the electron–positive muon correlation functional that is foreign to the purely electronic DFT. A Wigner-type local electron–positive muon correlation functional, termed eμc-1, is proposed in this paper and its capability is demonstrated through its computational application to a benchmark set of muonic organic molecules. The TC-DFT equations containing eμc-1 are not only capable of predicting the muon's binding site correctly, but they also reproduce muon's zero-point vibrational energies and the muonic densities much more accurately than the TC-DFT equations lacking eμc-1. Thus, this study sets the stage for developing accurate electron–positive muon functionals, which can be used within the context of the TC-DFT to elucidate the intricate interaction of the positive muon with complex molecular systems. [ABSTRACT FROM AUTHOR]

Increased electricity usage over the past several decades has accelerated the need for efficient high-voltage power transmission with reliable insulating materials. Cross-linked polyethylene (XLPE) prepared via dicumyl peroxide (DCP) cross-linking has emerged as the insulator of choice for modern power cables. Although DCP cross-linking generates the desired XLPE product in high yield, other by-products are also produced. One such by-product, acetophenone, is particularly intriguing due to its aromaticity and positive electron affinity. In this work, constrained density functional theory (C-DFT) was utilized to develop an e-ReaxFF force field suitable for describing the acetophenone radical anion. Initial parameters were taken from the 2021 Akbarian e-ReaxFF force field, which was developed to describe XLPE chemistry. Then, C-DFT geometry optimizations were performed wherein an excess electron was constrained to each atom of acetophenone. The resulting C-DFT energy values for the various electronic positions were added to the e-ReaxFF training set. Next, an analogous set of structures was energy-minimized using e-ReaxFF, and equilibrium mixture compositions for the two methods were compared at multiple temperatures. Iterative fitting against C-DFT energy data was performed until satisfactory agreement was achieved. To test force field performance, molecular dynamics simulations were performed in e-ReaxFF and the resulting electronic distributions were qualitatively compared to unconstrained-DFT spin density data. By expanding our e-ReaxFF force field for XLPE, namely, adding the capability to describe acetophenone and its interactions with an excess electron, we move one step closer to a comprehensive molecular understanding of XLPE chemistry in a high-voltage power cable. [ABSTRACT FROM AUTHOR]

A graphite anode ablates in an arc system producing nanoparticles. Experiments show that the ablation rate increases sharply when the current density at the anode exceeds some critical value, which separates the low ablation and high ablation modes. According to the existing hypotheses, the high ablation mode takes place when the anode voltage drop, which is negative in the low ablation mode, turns positive. Based on the work of Nemchinsky [J. Appl. Phys. 130, 103304 (2021)], where the anode voltage drop was evaluated, in this paper, the thermal regime of the anode is considered. It is shown that the main heating mechanism is electron condensation on the anode. The main cooling mechanism is radiation in the low ablation mode and cooling by sublimation in the high ablation mode. In the last case, the energy necessary to compensate for the strong cooling effect of sublimation is delivered by electrons accelerated at the positive anode drop inside the anode sheath. The proposed model allows one to find the ablation rate for a wide range of arc currents and anode diameters. Comparison to the available experimental data shows reasonable agreement. Based on analysis of the experiments and calculations, it was hypothesized that the ablation rate is not sensitive to the presence of a catalyst. [ABSTRACT FROM AUTHOR]

Positron annihilation lifetime spectroscopy (PALS) has the potential to determine open volume defect identities and concentrations only if the spectrum can be accurately decomposed into its constituent parts. The intrinsic difficulty of decomposing PALS spectra into their constituent lifetimes and intensities is demonstrated, and it is shown that the global minimum of the objective function does not represent the true solution for a range of typical experimental scenarios. We show that the function currently employed in standard fitting methods cannot be improved upon with alternate weighting schemes. Resolution function width minimally impacts fit decomposition quality but errors are reduced with higher counts. A regression model is developed based on the experimental count, intensity of the defect component, and difference between the defect and bulk lifetime which predicts the anticipated intrinsic error of the objective function global minimum in estimating the fraction of positrons which annihilate in the bulk. This can be employed to determine whether a given PALS spectrum can be successfully decomposed into defect types and lifetimes. [ABSTRACT FROM AUTHOR]

We have calculated the background energy (V0) for positrons in noble gases with an ab initio potential and the Wigner–Seitz (WS) ansatz. In contrast to the general pseudo-potential approach, we have used accurate ab initio potentials for the positron–atom interaction. The ansatz includes an assumed form of the potential, resulting from an average over fluid atoms, and we propose four different options for this. By comparing the different options to literature data for an effective electron number (Zeff), we find that agreement can be obtained for light elements but fails for heavy elements. We suspect that the strong polarizability of the heavy elements makes the simple potential averaging, as assumed in the WS model, insufficient to fit the measurements without also making use of pseudo-potentials. We also raise our suspicion that the comparison of annihilation rates between ground-state calculations and experimental values is not appropriate. Furthermore, the congruence of V0 to Zeff values predicted by a contact potential approximation appears to be invalidated by our results. [ABSTRACT FROM AUTHOR]

An analysis of reductive perturbation method (RPM) is presented to show why the solitary structures of non-linear ion acoustic waves (IAWs) cannot be obtained in magnetized electron ion plasma by employing this technique. In RPM, the non-linear Korteweg–de Vries equation is derived using stretched co-ordinates in the reference frame of the wave phase speed, considering the dispersion to be a higher-order effect that balances the non-linearity to produce a solitary structure. The maximum amplitude | Φ m | of the non-linear solitary wave turns out to be larger than one that contradicts the small amplitude approximation. In the presence of negative ions, the maximum amplitude satisfies the condition | Φ m | < 1. To elaborate these points, the results have been applied to an experimental plasma consisting of positive ions of xenon (Xe +) and negative ions of fluorene (F −) along with electrons. The amplitude and width of the solitary structures depend upon the ratio of the electron to positive ion density ( n e 0 n i 0 ). Since the non-linear coefficient turns out to be negative, rarefied (dip) solitons are formed in the magnetized Xe + − F − − e plasma. [ABSTRACT FROM AUTHOR]

Instability features of steady states of the plasma diode with electron and positron counter flows are studied. There are several types of such states for each value of the inter-electrode distance. The case when charged particles moving in the diode plasma are not reflected from potential extrema is considered. We have solved an equation for the amplitude of the electric field perturbation for steady states with an inhomogeneous field distribution. Studying the dispersion equation has shown that all considered solutions are unstable. We have also confirmed this result when simulating small perturbation evolution of a steady-state solution. [ABSTRACT FROM AUTHOR]

It is generally believed that relativistically underdense plasmas are transparent for intense laser radiation. However, particle-in-cell simulations reveal abnormal laser field absorption above the intensity threshold of about 3 × 10 24 W cm − 2 for the wavelength of 1 μ m. Above the threshold, the further increase in the laser intensity does not lead to an increase in the propagation distance. The simulations take into account emission of hard photons and subsequent pair photoproduction in the laser field. These effects lead to onset of a self-sustained quantum electromagnetic cascade and to formation of dense electron–positron ( e + e − ) plasma right inside the laser field. The plasma absorbs the laser field efficiently, which ensures the plasma opacity. The role of a weak longitudinal electron–ion electric field in the cascade growth is discussed. [ABSTRACT FROM AUTHOR]

The superthermality indices of positron (electron) contributions to the new nonlinear wave profiles characterized by the model as supersoliton, cnoidal, shocklike, and super-periodic wave propagation have been obtained in the superthermal ionosphere plasma pair. These profiles that exhibit critical behaviors are described by the modified KP equation. Furthermore, the novel solutions have been exposed and the super-solitary and period solutions are derived and explained using the Jacobi elliptic function expansion method for the Modified Korteweg–De Vries (MKdV) equation. These solutions may be useful in the space of ionosphere fluids. Indeed, the MKdV model is potent for the dynamics of fluid flow. The super propagating waves obtained under the influence of critical densities represent a source of forcing or collapsing energy waves in space plasma fluids. To check the impacts of superthermality on the progress of nonlinear formations, all the given solutions are deliberated by the superthermal factor in ionosphere fluid observations and applications. [ABSTRACT FROM AUTHOR]

The Cairns-distributed electrons and positive ions in a plasma made up of a negative dust fluid are taken into account to examine the presence of arbitrary amplitude dust-acoustic solitons. It has previously been noted that nonthermal ions and thermal electrons generate both compressive and rarefactive solitons. In this paper, we noticed that nonthermal electrons together with nonthermal ions are responsible for producing the rarefactive solitons. It is found that the Sagdeev potential strongly depends on plasma parameters, such as nonthermal index α and Mach number, which, in turn, influence the Sagdeev potential and solitons significantly. We also found that the critical match number and height of soliton increase with the nonthermal parameter α. We further note that the Sagdeev potential as a function of potential φ becomes more negative and the amplitude of the soliton also enhances as the value of Mach number rises. It is concluded that the model presented here based on nonthermal ions and electrons in a negative dust fluid provides a worthy interpretation for electrostatic solitons observed in space plasmas. [ABSTRACT FROM AUTHOR]

The modulational instability (MI) of dissipative ion-acoustic waves (DIAWs) in an electronegative plasma (ENP) consisting of non-Maxwellian electrons exhibiting the Tsallis distribution is investigated. By applying a reductive perturbation technique, we derive a modified nonlinear Schödinger equation for investigating the MI of the DIAWs. The criteria for the MI are derived and discussed briefly. It is observed that the plasma parameters significantly affect the growth rate and the bandwidth of the MI. Within the unstable region, it is shown that the MI of the wavepacket and the specific properties of various localized and periodic structures (Kuznetsov–Ma breather, Akhmediev breather, and Peregrine soliton) have significantly modified by including the collisional parameter. The ratio of electrons to positive ions and the index q of the nonextensive distribution for electrons are significantly modified the characteristics of the DIAWs. The relevance of this work can help some researchers in space and laboratory plasma, to explain the formation and development of dissipative breathers in ENPs. [ABSTRACT FROM AUTHOR]

Thermodynamic properties and equations of state of the electron–positron plasma (or gas) at high and very high temperatures (T ≥ 170 keV) are derived and investigated. We have derived a number of simple analytical formulas for the Fermi–Dirac distribution functions, which can be applied to various Fermi gases and plasmas in different cases. Almost all these formulas are represented in the form of series expansions. The coefficients in these expansions are relatively simple functions of the μ T ratio, where T is the temperature and μ is the chemical potential of this Fermi system. Our approach works well for high-temperature electron–positron plasmas, which are in thermal equilibrium with the photon gas of annihilation γ - quanta, and for the model gas of fermions, where there is no radiation at all. The first case corresponds to the ultra-relativistic limit for high-temperature electron–positron plasma, while the second case represents a model Fermi gas of particles, which has some non-zero chemical potential. By investigating sources of annihilation γ - quanta in our Galaxy, we have arrived to a remarkable conclusion about the high-temperature limit in our regular (photon) optics. [ABSTRACT FROM AUTHOR]

We show that two positrons can form a chemical bond between two otherwise repelling ions, similar to what happens to two hydrogen atoms forming a hydrogen molecule. Two positronium hydride atoms (PsH) can form the stable species (PsH)2 when the two coupled positrons have opposite spins, while they form an antibonding state if they have the same spin. This is completely analogous to the landmark description by Heitler and London [Z. Phys. 44, 455 (1927)] on the formation of a chemical bond in the hydrogen molecule coupling two electrons with opposite spins. This is the first time two positrons are shown to behave like two electrons in ordinary matter, enlarging the definition of what is a chemical bond dating back to Lewis [J. Am. Chem. Soc. 38, 762 (1916)]. We suggest a few experimental routes to form and detect such a peculiar molecule. [ABSTRACT FROM AUTHOR]

We show that two positrons can form a chemical bond between two otherwise repelling ions, similar to what happens to two hydrogen atoms forming a hydrogen molecule. Two positronium hydride atoms (PsH) can form the stable species (PsH)2 when the two coupled positrons have opposite spins, while they form an antibonding state if they have the same spin. This is completely analogous to the landmark description by Heitler and London [Z. Phys. 44, 455 (1927)] on the formation of a chemical bond in the hydrogen molecule coupling two electrons with opposite spins. This is the first time two positrons are shown to behave like two electrons in ordinary matter, enlarging the definition of what is a chemical bond dating back to Lewis [J. Am. Chem. Soc. 38, 762 (1916)]. We suggest a few experimental routes to form and detect such a peculiar molecule. [ABSTRACT FROM AUTHOR]

Plasma acceleration is considered a prospective technology for building a compact multi-TeV electron–positron collider in the future. The challenge of this endeavor is greater for positrons than for the electrons because usually the self-generated fields from laser–plasma interaction are not well-suited for positron focusing and on-axis guiding. In addition, an external positron source is required, while electrons are naturally available in the plasma. Here, we study electron–positron pair generation by an orthogonal collision of a multi-PW laser pulse and a GeV electron beam by the nonlinear Breit–Wheeler process. We studied conditions favorable for positron deflection in the direction of the laser pulse propagation, which favors injection into the plasma for further acceleration. We demonstrate using the OSIRIS particle-in-cell framework that the radiation reaction triggered by ultra-high laser intensity plays a crucial role in the positron injection. It provides a suppression of the initial transverse momentum gained by the positrons from the Breit-Wheeler process. For the parameters used in this work, the intensity of at least 2.2 × 10 23 W / cm 2 is needed in order to inject more than 1% of positrons created. Above this threshold, the percentage of injected positrons rapidly increases with intensity. Moreover, subsequent direct laser acceleration of positrons in a plasma channel, using the same laser pulse that created them, can ensure a boost of the final positron energy by a factor of two. The positron focusing and guiding on the axis is provided by significant electron beam loading that changes the internal structure of the channel fields. [ABSTRACT FROM AUTHOR]

Ultra-magnetized plasmas, where the magnetic field strength exceeds the Schwinger field of about B Q ≈ 4 × 10 13 G, become of great scientific interest, thanks to the current advances in laser-plasma experiments and astrophysical observations of magnetar emission. These advances demand better understanding of how quantum electrodynamics (QED) effects influence collective plasma phenomena. In particular, Maxwell's equations become nonlinear in the strong-QED regime. Here we present the "QED plasma framework," which will allow one to systematically explore collective phenomena in a QED-plasma with arbitrary strong magnetic field. Further, we illustrate the framework by exploring low-frequency modes in the ultra-magnetized, cold, electron-positron plasmas. We demonstrate that the classical picture of five branches holds in the QED regime; no new eigenmodes appear. The dispersion curves of all the modes are modified. The QED effects include the overall modification to the plasma frequency, which becomes field-dependent. They also modify resonances and cutoffs of the modes, which become both field- and angle-dependent. The strongest effects are (i) the field-induced transparency of plasma for the O-mode via the dramatic reduction of the low-frequency cutoff well below the plasma frequency, (ii) the Alfvén mode suppression in the large-k regime via the reduction of the Alfvén mode resonance, and (iii) the O-mode slowdown via strong angle-dependent increase in the index of refraction. These results should be important for understanding of a magnetospheric pair plasma of a magnetar and for laboratory laser-plasma experiments in the QED regime. [ABSTRACT FROM AUTHOR]

Spin-polarized positron beams have widely been utilized in applications ranging from fundamental physical studies to material processing. Preparing highly polarized positron beams for accurate probing is a long-standing issue. Here, we put forward a method to produce ultra-relativistic polarized positrons with unprecedented purity in a femtosecond timescale employing a few-PW circularly polarized laser pulse. The fully spin-resolved QED Monte Carlo method is used for simulating the two successive QED processes during the interaction, i.e., nonlinear Compton scattering and nonlinear Breit–Wheeler pair production. As the photons emitted in a circularly polarized laser field are symmetrically polarized, the polarization of the intermediate gamma photon beam averages out to zero, which is advantageous for improving the polarization of positrons. Meanwhile, the moderate laser intensity suppresses the depolarization of the new-born positrons induced by radiation reaction effect. As a result, the polarization of the positrons can reach up to ≳ 90%, the highest among the laser-driven polarization schemes conceived hitherto. Furthermore, our method relaxes the requirement on laser intensity to few-PW level, offering a promising way of preparing polarized positrons with current-generation laser facilities. [ABSTRACT FROM AUTHOR]

The propagation dynamics of the nucleus-acoustic waves (NAW) in a quantum plasma composed of nondegenerate inertial light nuclei, stationary heavy nuclei, and ultra-relativistically degenerate electrons and positrons has been theoretically investigated within the framework of the Boussinesq equation, which is valid for a bi-directional propagation of a small but finite amplitude limit. The N-soliton solution of the Boussinesq equation is derived using Hirota's method. It is found that positive potential structures exist in the sonic and supersonic regimes, whereas negative potential structures are found to be present in the subsonic regime. Pertinent plasma properties are analyzed for one-, two-, and three-soliton solutions in terms of different parameters. In addition to the typical solitary wave solutions, our findings indicate that the nonlinear NAW has breather structures. The three- and four-soliton solutions are used to construct the elastic interaction solutions of the breather–soliton and breather–breather, respectively. The findings are discussed in the context of ultra-relativistic astrophysical plasmas. [ABSTRACT FROM AUTHOR]

Preserving the quality of a positron beam in a plasma-based accelerator, where a wakefield suitable for positron transport and acceleration is generated by means of an electron filament, is challenging. This is due to the nature of the wakefields, characterized by focusing fields that vary nonlinearly in the transverse direction, and by accelerating fields that are non-uniform. These fields also change slice-by-slice along the beam. Maintaining a high beam quality is pivotal for application of positron beams in a plasma-based collider. In this paper, we show that an initial background plasma temperature can help mitigate the positron beam quality degradation in plasma-based accelerators that rely on electron filaments. We show that temperature effects broaden the electron filament and smooth radially both the non-linear transverse and the non-uniform longitudinal wakefields. Using warm plasmas opens up new possibilities to improve beam quality in several plasma-based positron acceleration concepts. [ABSTRACT FROM AUTHOR]