arXiv subjects

M. Neumann

Publications and source records attributed to M. Neumann.

At least 19 recordsLinked to original sources

arXiv2025

Quantifying local heterogeneities in the 3D morphology of X-PVMPT battery electrodes based on FIB-SEM measurements

Organic electrode-active materials (OAMs) not only enable a variety of charge and storage mechanisms, but are also safer for the environment and of lower cost compared to materials in commonly used lithium-ion batteries. Cross-linked Poly(3)-vinyl-N-methylphenothiazine (X-PVMPT) is a p-type OAM which shows high performance and enables fast and reversible energy storage in different battery configurations. The performance of an OAM does not only depend on its molecular or polymer structure, but also on the structure of the composite electrode. The porous nanostructure of an electrode composed of X-PVMPT, a conductive carbon additive and binder is investigated by statistical image analysis, based on 3D image data obtained by focused-ion beam scanning-electron microscopy (FIB-SEM) measurements. Univariate probability distributions of relevant morphological descriptors as well as bivariate distributions of pairs of such descriptors are parametrically modelled, among others, by utilization of copulas in the latter case. These models are then used for quantifying local heterogeneities of X-PVMPT considered in this paper. Furthermore, it is shown that the nanostructure changes when traversing from bottom to top face of the electrode, which influences its performance. While the observed short transportation paths trough the solid phase are beneficial in terms of electrical conductivity, the pathways through the pore phase influencing the effective ionic diffusivity are--in comparison--rather long.

cond-mat.mtrl-sci↗

arXiv2023

XRBcats: Galactic Low Mass X-ray Binary Catalogue

We present a new catalogue of low-mass X-ray binaries (LMXBs) in the Galaxy. The catalogue contains source names, coordinates, source types, fluxes, distances, system parameters, and other characteristic properties of 349 LMXBs, including systems that have been newly discovered or reclassified since the most recently reported LMXB catalogues. The aim of this catalogue is to provide a list of all currently known Galactic objects identified as LMXBs with some basic information on each system (including X-ray and optical/IR properties where possible). Literature published before May 2023 has been taken into account where possible when compiling this information. References for all reported properties as well as object-finding charts in several energy bands are provided as part of the catalogue. We plan to update the catalogue regularly, in particular to reflect new objects discovered in the ongoing large-scale surveys such as Gaia and eROSITA.

astro-ph.HE↗

arXiv2022

Towards the chiral phase transition in the Roberge-Weiss plane

We discuss the interplay between chiral and center sector phase transitions that occur in QCD with an imaginary quark chemical potential $\mu=i(2n+1) \pi T/3$. Based on a finite size scaling analysis in (2+1)-flavor QCD using HISQ fermions with a physical strange quark mass and a range of light quark masses, we show that the endpoint of the line of first-order Roberge-Weiss (RW) transitions between center sectors is second order for light quark masses $m_l\ge m_s/320$, and that it belongs to the $3$-d, $Z(2)$ universality class. The operator for the chiral condensate behaves like an energy-like operator in an effective spin model for the RW phase transition. As a consequence, for any non-zero value of the quark mass, the chiral condensate will have an infinite slope at the RW phase transition temperature, $T_{RW}$. Its fluctuation, the disconnected chiral susceptibility, behaves like the specific heat in $Z(2)$ symmetric models and diverges in the infinite volume limit at the RW phase transition temperature $T_{RW}$ for any non-zero value of the light quark masses. Our analysis suggests the critical temperatures for the RW phase transition and the chiral phase transition coincide in the RW plane. On lattices with temporal extent $N_\tau=4$, we find in the chiral limit $T_{\chi}=T_{RW}=195(1)~$MeV.

hep-lat↗

arXiv2021

Lattice QCD at Imaginary Chemical Potential in the Chiral Limit

We report on an ongoing study on the interplay between Roberge-Weiss (RW) and chiral transitions in simulations of (2+1)-flavor QCD with an imaginary chemical potential. We established that the RW endpoint belongs to the 3-$d$, $Z_2$ universality class when calculations are done with the Highly Improved Staggered Quark (HISQ) action in the RW plane with physical quark masses. We also have explored a range of quark masses corresponding to pion mass values, $m_\pi\geq40$~MeV and found that the transition is consistent with $Z_2$ universality class. We argue that observables that were usually used to determine the chiral phase transition temperature, e.g. the chiral condensate and chiral susceptibility, are sensitive to the RW transition and are energy-like observables for the $Z_2$ transition, contrary to the magnetic-like (order parameter) behavior at vanishing chemical potential. Moreover the calculations performed at $m_\pi\sim40$~MeV also put a stringent constraint for a critical pion mass at zero chemical potential for a possible first-order chiral phase transition.

hep-lat↗

arXiv2021

Deterministic photon storage and readout in a semimagnetic quantum-dot--cavity system doped with a single Mn ion

Light trapping is a crucial mechanism for synchronization in optical communication. Especially on the level of single photons, control of the exact emission time is desirable. In this paper, we theoretically propose a single-photon buffering device composed of a quantum dot doped with a single Mn atom in a cavity. We present a method to detain a single cavity photon as an excitation of the dot. The storage scheme is based on bright to dark exciton conversion performed with an off-resonant external optical field and mediated via a spin-flip with the magnetic ion. The induced Stark shift brings both exciton states to resonance and results in an excitation transfer to the optically inactive one. The stored photon can be read out on demand in the same manner by repopulating the bright state, which has a short lifetime. Our results indicate the possibility to suspend a photon for almost two orders of magnitude longer than the lifetime of the bright exciton.

quant-ph↗

arXiv2016

Density of states and dynamical crossover in a dense fluid revealed by exponential mode analysis of the velocity autocorrelation function

Extending a previous study of the velocity autocorrelation function (VAF) in a simulated Lennard-Jones fluid to cover higher-density and lower-temperature states, we show that the recently demonstrated multiexponential expansion allows for a full account and understanding of the dynamical processes encompassed by a fundamental quantity as the VAF. In particular, besides obtaining evidence of a persisting long-time tail, we assign specific and unambiguous physical meanings to groups of exponential modes related to the longitudinal and transverse collective dynamics, respectively. We have made this possible by consistently introducing the interpretation of the VAF frequency spectrum as a global density of states in fluids, generalizing a solid-state concept, and by giving to specific spectral components, obtained via the VAF exponential expansion, the corresponding meaning of partial densities of states relative to specific dynamical processes. The clear identification of a high-frequency oscillation of the VAF with the near-top excitation frequency in the dispersion curve of acoustic waves is a neat example of the power of the method. As for the transverse mode contribution, its analysis turns out to be particularly important, because the multiexponential expansion reveals a transition marking the onset of propagating excitations when the density is increased above a threshold value. While this finding agrees with recent literature debating the issue of dynamical crossover boundaries, such as the one identified with the Frenkel line, we can add detailed information on the modes involved in this specific process in the domains of both time and frequency. This will help obtain a still missing full account of transverse dynamics, in its nonpropagating and propagating aspects which are linked by dynamical transitions depending on both the thermodynamic states and the excitation wavevectors.

cond-mat.stat-mech↗

arXiv2015

Velocity autocorrelation in liquid para-hydrogen by quantum simulations for first-principle computations of the neutron cross sections

Accurate knowledge of the single-molecule (self) translational dynamics of liquid para-H2 is an essential requirement for the calculation of the neutron scattering properties of this important quantum liquid. We show that, by using Centroid Molecular Dynamics (CMD) quantum simulations of the velocity autocorrelation function, calculations of the total neutron cross section (TCS) remarkably agree with experimental data at the thermal and epithermal incident neutron energies where para-H2 dynamics is actually dominated by the self contributions. This result shows that a proper account of the quantum nature of the fluid, as provided by CMD, is a necessary and very effective condition to obtain the correct absolute-scale cross section values directly from first-principle computations of the double differential cross section, and without the need of introducing any empirically adjusted quantity. At subthermal incident energies, appropriate modeling of the para-H2 intermolecular (distinct) dynamics also becomes crucial, but quantum simulations are not yet able to cope with it. Existing simple models which account for the distinct part provide an appropriate correction of self-only calculations and bring the computed results in reasonable accord with TCS experimental data available until very recently. However, if just published cross section measurements in the cold range are considered, the agreement turns out to be by far superior and very satisfactory. The possible origin of slight residual differences will be commented and suggest further computational and experimental efforts. Nonetheless, the ability to reproduce the total cross section in the wide range between 1 and 900 meV represents an encouraging and important validation step of the CMD method and of the present simple algorithm.

cond-mat.dis-nn↗

arXiv2012

Effect of 3d-doping on the electronic structure of BaFe2As2

The electronic structure of BaFe2As2 doped with Co, Ni, and Cu has been studied by a variety of experimental and theoretical methods, but a clear picture of the dopant 3d states has not yet emerged. Herein we provide experimental evidence of the distribution of Co, Ni, and Cu 3d states in the valence band. We conclude that the Co and Ni 3d states provide additional free carriers to the Fermi level, while the Cu 3d states are found at the bottom of the valence band in a localized 3d10 shell. These findings help shed light on why superconductivity can occur in BaFe2As2 doped with Co and Ni but not Cu.

cond-mat.mtrl-sci↗

arXiv2012

Experimental Evidence of Cage Conduction Bands in Superconducting Cement 12CaO$\cdot$7Al$_2$O$_3$

Natural 12CaO$\cdot$7Al$_2$O$_3$ (C12A7) is a wide bandgap insulator, but conductivity can be realized by introducing oxygen deficiency. Currently, there are two competing models explaining conductivity in oxygen-deficient C12A7, one involving the electron transfer via a "cage conduction band" inside the nominal band gap, the other involving electron hopping along framework lattice sites. To help resolve this debate, we probe insulating and conducting C12A7 with X-ray emission, X-ray absorption, and X-ray photoemission spectroscopy, which provide a full picture of both the valence and conduction band edges in these materials. These measurements suggest the existence of a narrow conduction band between the main conduction and valence bands common in both conducting and insulating C12A7 and support the theory that free electrons in oxygen-deficient C12A7 occupy the low-energy states of this narrow band. Our measurements are corroborated with density functional theory calculations.

cond-mat.supr-con↗

arXiv2011

Carbon States in Carbon-Encapsulated Nickel Nanoparticles Studied by Means of X-Ray Absorption, Emission, and Photoelectron Spectroscopies

Electronic structure of nickel nanoparticles encapsulated in carbon was characterized by photoelectron, X-ray absorption, and X-ray emission spectroscopies. Experimental spectra are compared with the density of states calculated in the frame of the density functional theory. The carbon shell of Ni nanoparticles has been found to be multilayer graphene with significant (about 6%) amount of Stone--Wales defects. Results of the experiments evidence protection of the metallic nanoparticles from the environmental degradation by providing a barrier against oxidation at least for two years. Exposure in air for 2 years leads to oxidation only of the carbon shell of Ni@C nanoparticles with coverage of functional groups.

cond-mat.mtrl-sci↗

arXiv2009

Electronic structure of CaFe2As2: Contribution of itinerant Fe 3d-states to the Fermi Level

We present density functional theory (DFT) calculations and a full set of X-ray spectra (resonant inelastic X-ray scattering and X-ray photoelectron spectra) measurements of single crystal CaFe2As2. The experimental valence band spectra are consistent with our DFT calculations. Both theory and experiment show that the Fe 3d-states dominate the Fermi level and hybridize with Ca 3d-states. The simple shape of Xray photoelectron (XPS) Fe 2p-core level spectrum (without any satellite structure typical for correlated systems) suggests itinerant character of the Fe 3d-electrons. Based on the similarity of the calculated and experimental Fe 3d-states distribution in LaOFeAs and CaFe2As2 we conclude that superconductivity in the FeAs-systems can be described within a minimal model, taking into account only Fe 3d-bands close to the Fermi level.

cond-mat.supr-con↗

arXiv2005

Electronic structure study by means of X-ray spectroscopy and theoretical calculations of the "ferric star" single molecule magnet

The electronic structure of the single molecule magnet system M[Fe(L)2]3*4CHCl3 (M=Fe,Cr; L=CH3N(CH2CH2O)2) has been studied using X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, soft X-ray emission spectroscopy, and density functional calculations. There is good agreement between theoretical calculations and experimental data. The valence band mainly consists of three bands between 2 eV and 30 eV. Both theory and experiments show that the top of the valence band is dominated by the hybridization between Fe 3d and O 2p bands. From the shape of the Fe 2p spectra it is argued that Fe in the molecule is most likely in the 2+ charge state. Its neighboring atoms (O,N) exhibit a magnetic polarisation yielding effective spin S=5/2 per iron atom, giving a high spin state molecule with a total S=5 effective spin for the case of M = Fe.

cond-mat.mtrl-sci↗

arXiv2003

Electronic Structure of Transition-Metal Dicyanamides Me[N(CN)$_2$]$_2$ (Me = Mn, Fe, Co, Ni, Cu)

The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based methods. Both theory and experiments show that the top of the valence band is dominated by Me 3d bands, while a strong hybridization between C 2p and N 2p states determines the valence band electronic structure away from the top. The 2p contributions from non-equivalent nitrogen sites have been identified using resonant inelastic x-ray scattering spectroscopy with the excitation energy tuned near the N 1s threshold. The binding energy of the Me 3d bands and the hybridization between N 2p and Me 3d states both increase in going across the row from Me = Mn to Me = Cu. Localization of the Cu 3d states also leads to weak screening of Cu 2p and 3s states, which accounts for shifts in the core 2p and 3s spectra of the transition metal atoms. Calculations indicate that the ground-state magnetic ordering, which varies across the series is largely dependent on the occupation of the metal 3d shell and that structural differences in the superexchange pathways for different compounds play a secondary role.

cond-mat.mtrl-sci↗

arXiv2003

Electron Spectroscopy and Density-Functional Study of "Ferric Wheel" Molecules

The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), having calculated in parallel the electronic structure of a single "ferric wheel" molecule from first-principles by tools of the density-functional theory, using, specifically, the Siesta method. The Fe local moments were found to be 4 mu_B, irrespective of their mutual orientation. Neighbouring atoms, primarily oxygen, exhibit a noticeable magnetic polarization, yielding effective spin S=5/2 per iron atom, that can get inverted as a "rigid" one in magnetic transitions. Corresponding energy preferences can be mapped onto the Heisenberg model with effective exchange parameter J of about -80 K.

cond-mat.mtrl-sci↗

arXiv2002

Electronic structure of magnetic molecules V15: LDA+U calculations, X-ray emission and photoelectron spectra

Electronic structure of V$_{15}$ magnetic molecules (K$_6$ [V$_{15}$ As$_6$ O$_{42}$ (H$_2$O)] \cdot 8H$_2$O)$ has been studied using LSDA+U band structure calculations, and measurements of X-ray photoelectron (valence band, core levels) and X-ray fluorescence spectra (vanadium K$β_5$ and L$_{2,3}$, and oxygen K$α$). Experiments confirm that vanadium ions are tetravalent in V$_{15}$, and their local atomic structure is close to that of CaV$_3$O$_7$. Comparison of experimental data with the results of electronic structure calculations show that the LSDA+U method provides a description of the electronic structure of V$_{15}$ which agrees well with experiments.

cond-mat.mtrl-sci↗

arXiv2002

Microscopic structure of liquid hydrogen: a neutron diffraction experiment

We have measured the center-of-mass structure factor S(k) of liquid para-hydrogen by neutron diffraction, using the D4C diffractometer at the Institute Laue Langevin, Grenoble, France. The present determination is at variance with previous results obtained from inelastic neutron scattering data, but agrees with path integral Monte Carlo simulations.

cond-mat.soft↗

arXiv2002

X-ray spectra of 3d metals of Heusler alloys and La$_{1-x}$Sm$_x$Mn$_2$Si$_2$ compounds

The Mn x-ray emission spectra and x-ray photoemission spectra of Mn-based Heusler alloys Co$_2$MnAl, Co$_2$MnSb and La$_{1-x}$Sm$_x$Mn$_2$Si$_2$ compounds (x=0, 0.8) have been measured and discussed in connection with a value local magnetic moment at Mn site. The spectra peculiarities reflect also the localization degree of 3d valence electrons of 3d metals in considered compounds.

cond-mat.str-el↗

arXiv2002

Electronic structure of MgB$_2$: X-ray emission and absorption studies

Measurements of x-ray emission and absorption spectra of the constituents of MgB$_2$ are presented. The results obtained are in good agreement with calculated x-ray spectra, with dipole matrix elements taken into account. The comparison of x-ray emission spectra of graphite, AlB$_2$, and MgB$_2$ in the binding energy scale supports the idea of charge transfer from $σ$ to $π$ bands, which creates holes at the top of the bonding $σ$ bands and drives the high-T$_c$

cond-mat.supr-con↗