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1. Effects of charge fluctuation and charge regulation on the phase transitions in stoichiometric VO2

   https://doi.org/10.1038/s41598-020-73447-9  

   Joshi, Siddharth ; Smieszek, Nicholas ; Chakrapani, Vidhya ( October 2020 , Scientific Reports)

   Detailed electrical and photoemission studies were carried out to probe the chemical nature of the insulating ground state of VO₂, whose properties have been an issue for accurate prediction by common theoretical probes. The effects of a systematic modulation of oxygen over-stoichiometry of VO₂from 1.86 to 2.44 on the band structure and insulator–metal transitions are presented for the first time. Results offer a different perspective on the temperature- and doping-induced IMT process. They suggest that charge fluctuation in the metallic phase of intrinsic VO₂results in the formation of e⁻and h⁺pairs that lead to delocalized polaronic V³⁺and V⁵⁺cation states. The metal-to-insulator transition is linked to the cooperative effects of changes in the V–O bond length, localization of V³⁺electrons at V⁵⁺sites, which results in the formation of V⁴⁺–V⁴⁺dimers, and removal of$$\pi^{*}$$${\pi }^{\ast }$screening electrons. It is shown that the nature of phase transitions is linked to the lattice V³⁺/V⁵⁺concentrations of stoichiometric VO₂and that electronic transitions are regulated by the interplay between charge fluctuation, charge redistribution, and structural transition.
2. Plasmonically enhanced mid-IR light source based on tunable spectrally and directionally selective thermal emission from nanopatterned graphene

   https://doi.org/10.1038/s41598-020-73582-3  

   Shabbir, Muhammad Waqas ; Leuenberger, Michael N. ( October 2020 , Scientific Reports)

   We present a proof of concept for a spectrally selective thermal mid-IR source based on nanopatterned graphene (NPG) with a typical mobility of CVD-grown graphene (up to 3000$$\hbox {cm}^2\,\hbox {V}^{-1}\,\hbox {s}^{-1}$$${\text{cm}}^2{\text{V}}^{-1}{\text{s}}^{-1}$), ensuring scalability to large areas. For that, we solve the electrostatic problem of a conducting hyperboloid with an elliptical wormhole in the presence of anin-planeelectric field. The localized surface plasmons (LSPs) on the NPG sheet, partially hybridized with graphene phonons and surface phonons of the neighboring materials, allow for the control and tuning of the thermal emission spectrum in the wavelength regime from$$\lambda =3$$$\lambda =3$to 12$$\upmu$$$\mu$m by adjusting the size of and distance between the circular holes in a hexagonal or square lattice structure. Most importantly, the LSPs along with an optical cavity increase the emittance of graphene from about 2.3% for pristine graphene to 80% for NPG, thereby outperforming state-of-the-art pristine graphene light sources operating in the near-infrared by at least a factor of 100. According to our COMSOL calculations, a maximum emission power per area of$$11\times 10^3$$$11\times {10}^3$W/$$\hbox {m}^2$$${\text{m}}^2$at$$T=2000$$$T=2000$K for a bias voltage of$$V=23$$$V=23$V is achieved by controlling the temperature of the hot electrons through the Joule heating. By generalizing Planck’s theory to any grey body and derivingmore »the completely general nonlocal fluctuation-dissipation theorem with nonlocal response of surface plasmons in the random phase approximation, we show that the coherence length of the graphene plasmons and the thermally emitted photons can be as large as 13$$\upmu$$$\mu$m and 150$$\upmu$$$\mu$m, respectively, providing the opportunity to create phased arrays made of nanoantennas represented by the holes in NPG. The spatial phase variation of the coherence allows for beamsteering of the thermal emission in the range between$$12^\circ$$${12}^{\circ }$and$$80^\circ$$${80}^{\circ }$by tuning the Fermi energy between$$E_F=1.0$$$E_F=1.0$eV and$$E_F=0.25$$$E_F=0.25$eV through the gate voltage. Our analysis of the nonlocal hydrodynamic response leads to the conjecture that the diffusion length and viscosity in graphene are frequency-dependent. Using finite-difference time domain calculations, coupled mode theory, and RPA, we develop the model of a mid-IR light source based on NPG, which will pave the way to graphene-based optical mid-IR communication, mid-IR color displays, mid-IR spectroscopy, and virus detection.

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3. Multi-atom quasiparticle scattering interference for superconductor energy-gap symmetry determination

   https://doi.org/10.1038/s41535-020-00303-4  

   Sharma, Rahul ; Kreisel, Andreas ; Sulangi, Miguel Antonio ; Böker, Jakob ; Kostin, Andrey ; Allan, Milan P. ; Eisaki, H. ; Böhmer, Anna E. ; Canfield, Paul C. ; Eremin, Ilya ; et al ( January 2021 , npj Quantum Materials)

   Complete theoretical understanding of the most complex superconductors requires a detailed knowledge of the symmetry of the superconducting energy-gap$${\mathrm{{\Delta}}}_{\mathbf{k}}^\alpha$$${\Delta }_k^{\alpha }$, for all momentakon the Fermi surface of every bandα. While there are a variety of techniques for determining$$|{\mathrm{{\Delta}}}_{\mathbf{k}}^\alpha |$$$\mid {\Delta }_k^{\alpha }\mid$, no general method existed to measure the signed values of$${\mathrm{{\Delta}}}_{\mathbf{k}}^\alpha$$${\Delta }_k^{\alpha }$. Recently, however, a technique based on phase-resolved visualization of superconducting quasiparticle interference (QPI) patterns, centered on a single non-magnetic impurity atom, was introduced. In principle, energy-resolved and phase-resolved Fourier analysis of these images identifies wavevectors connecting allk-space regions where$${\mathrm{{\Delta}}}_{\mathbf{k}}^\alpha$$${\Delta }_k^{\alpha }$has the same or opposite sign. But use of a single isolated impurity atom, from whose precise location the spatial phase of the scattering interference pattern must be measured, is technically difficult. Here we introduce a generalization of this approach for use with multiple impurity atoms, and demonstrate its validity by comparing the$${\mathrm{{\Delta}}}_{\mathbf{k}}^\alpha$$${\Delta }_k^{\alpha }$it generates to the$${\mathrm{{\Delta}}}_{\mathbf{k}}^\alpha$$${\Delta }_k^{\alpha }$determined from single-atom scattering in FeSe where s_±energy-gap symmetry is established. Finally, to exemplify utility, we use the multi-atom technique on LiFeAs and find scattering interference between the hole-like and electron-like pockets as predicted for$${\mathrm{{\Delta}}}_{\mathbf{k}}^\alpha$$${\Delta }_k^{\alpha }$of opposite sign.
4. Microphysics of Relativistic Collisionless Electron-ion-positron Shocks

   https://doi.org/10.3847/1538-4357/ac713e  

   Grošelj, Daniel ; Sironi, Lorenzo ; Beloborodov, Andrei M. ( July 2022 , The Astrophysical Journal)

   We perform particle-in-cell simulations to elucidate the microphysics of relativistic weakly magnetized shocks loaded with electron-positron pairs. Various external magnetizationsσ≲ 10⁻⁴and pair-loading factorsZ_±≲ 10 are studied, whereZ_±is the number of loaded electrons and positrons per ion. We find the following: (1) The shock becomes mediated by the ion Larmor gyration in the mean field whenσexceeds a critical valueσ_Lthat decreases withZ_±. Atσ≲σ_Lthe shock is mediated by particle scattering in the self-generated microturbulent fields, the strength and scale of which decrease withZ_±, leading to lowerσ_L. (2) The energy fraction carried by the post-shock pairs is robustly in the range between 20% and 50% of the upstream ion energy. The mean energy per post-shock electron scales as${\overline{E}}_{\mathrm{e}}\propto {\left(Z_{\pm }+1\right)}^{-1}$. (3) Pair loading suppresses nonthermal ion acceleration at magnetizations as low asσ≈ 5 × 10⁻⁶. The ions then become essentially thermal with mean energy${\overline{E}}_{\mathrm{i}}$, while electrons form a nonthermal tail, extending from$E\sim {\left(Z_{\pm }+1\right)}^{-1}{\overline{E}}_{\mathrm{i}}$to${\overline{E}}_{\mathrm{i}}$. Whenσ= 0, particle acceleration is enhanced by the formation of intense magnetic cavities that populate the precursor during the late stages of shock evolution. Here,more »the maximum energy of the nonthermal ions and electrons keeps growing over the duration of the simulation. Alongside the simulations, we develop theoretical estimates consistent with the numerical results. Our findings have important implications for models of early gamma-ray burst afterglows.

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5. Electron-impact excitation of the 5$$\varvec{^2\textbf{S}_{1/2} \rightarrow 5^2\textbf{P}_{1/2}}$$ and 5$$\varvec{^2\textbf{P}_{3/2}}$$ transitions in rubidium by 40 eV electrons: theory and experiment

   https://doi.org/10.1140/epjd/s10053-022-00413-7  

   Hamilton, K. R. ; Zatsarinny, O. ; Bartschat, K. ; Predojević, B. ; Šević, D. ; Marinković, B. P. ; Brunger, M. J. ( May 2022 , The European Physical Journal D)

   We report on a series of detailed Breit-Pauli and Dirac B-spline R-matrix (DBSR) differential cross section (DCS) calculations for excitation of the$$5\,^2\textrm{S}_{1/2} \rightarrow 5\,^2\textrm{P}_{1/2}$$$5{}^2{\text{S}}_{1/2}\to 5{}^2{\text{P}}_{1/2}$and$$5\,^2\textrm{S}_{1/2}\rightarrow 5\,^2\textrm{P}_{3/2}$$$5{}^2{\text{S}}_{1/2}\to 5{}^2{\text{P}}_{3/2}$states in rubidium by 40 eV incident electrons. The early BP computations shown here were carried out with both 5 states and 12 states, while the DBSR models coupled 150 and 325 states, respectively. We also report corresponding results from a limited set of DCS measurements on the unresolved$$5\,^2\textrm{P}_{1/2,3/2}$$$5{}^2{\text{P}}_{1/2,3/2}$states, with the experimental data being restricted to the scattered electron angular range 2–$$10^\circ $$${10}^{\circ }$. Typically, good agreement is found between our calculated and measured DCS for excitation of the unresolved$$5\,^2\textrm{P}_{1/2,3/2}$$$5{}^2{\text{P}}_{1/2,3/2}$states, with best accord being found between the DBSR predictions and the measured data. The present theoretical and experimental results are also compared with predictions from earlier 40 eV calculations using the nonrelativistic Distorted-Wave Born Approximation and a Relativistic Distorted-Wave model.