arXiv subjects

Michael Leitner

Publications and source records attributed to Michael Leitner.

At least 19 recordsLinked to original sources

arXiv2025

A model for positron annihilation in multi-layer systems by solving the diffusion equation using different positron affinities

We present a method for solving the positron diffusion equation in multi-layer systems. Our approach incorporates material-specific implantation profiles, diffusion parameters, and positron affinities. It utilizes a Markov chain approach to model annihilation probabilities and provides fitting capabilities for experimental S (lineshape) parameter data. We have implemented this algorithm in Python and made it available for free under the name LIMPID. To demonstrate its performance, we analyze depth-resolved Doppler-Broadening Spectroscopy measurements of a Cu layer on a Si substrate, achieving excellent agreement with the experimental profiles. The LIMPID tool enhances the reproducibility and comparability of positron defect characterization measurements across different research groups.

cond-mat.mtrl-sci↗

arXiv2024

Four Guiding Principles for Modeling Causal Domain Knowledge: A Case Study on Brainstorming Approaches for Urban Blight Analysis

Urban blight is a problem of high interest for planning and policy making. Researchers frequently propose theories about the relationships between urban blight indicators, focusing on relationships reflecting causality. In this paper, we improve on the integration of domain knowledge in the analysis of urban blight by introducing four rules for effective modeling of causal domain knowledge. The findings of this study reveal significant deviation from causal modeling guidelines by investigating cognitive maps developed for urban blight analysis. These findings provide valuable insights that will inform future work on urban blight, ultimately enhancing our understanding of urban blight complex interactions.

cs.CE↗

arXiv2021

Momentum Density Spectroscopy of Pd: Comparison of 2D-ACAR and Compton Scattering Using a New 1D-to-2D Reconstruction Method

Two-dimensional angular correlation of annihilation radiation (2D-ACAR) and Compton scattering are both powerful techniques to investigate the bulk electronic structure of crystalline solids through the momentum density of the electrons. Here we apply both methods to a single crystal of Pd to study the electron momentum density and the occupancy in the first Brillouin zone, and to point out the complementary nature of the two techniques. To retrieve the 2D spectra from 1D Compton profiles, a new direct inversion method (DIM) is implemented and benchmarked against the well-established Cormack's method. The comparison of experimental spectra with first principles density functional theory calculations of the electron momentum density and the two photon momentum density clearly reveals the importance of positron probing effects on the determination of the electronic structure. While the calculations are in good agreement with the experimental data, our results highlight some significant discrepancies.

cond-mat.mtrl-sci↗

arXiv2021

Fermi-Surface Modeling of Light-Rare-Earth Hexaborides with 2D-ACAR Spectroscopy

Two dimensional angular correlation of the positron annihilation radiation (2D-ACAR) spectra are measured for $\mathrm{LaB}_6$ along high symmetry directions and compared with first principle calculations based on density functional theory (DFT). This allows the modeling of the Fermi surface in terms of ellipsoid electron pockets centered at $X$-points elongated along the $\Sigma$ axis (${\Gamma-M}$ direction). The obtained structure is in agreement with quantum oscillation measurements and previous band structure calculations. For the isostructural topologically not-trivial $\mathrm{SmB}_6$ the similar ellipsoids are connected through necks that have significantly smaller radii in the case of $\mathrm{LaB}_6$. A theoretical analysis of the 2D-ACAR spectra is also performed for $\mathrm{CeB}_6$ including the on-site repulsion $U$ correction to the local-density approximation (LDA+$U$) of the DFT. The similarities of 2D-ACAR spectra and the Fermi-surface projections of these two compounds allow to infer that both $\mathrm{LaB}_6$ and $\mathrm{CeB}_6$ are topologically trivial correlated metals.

cond-mat.mtrl-sci↗

arXiv2020

Environmental Impact of Bundling Transport Deliveries Using SUMO: Analysis of a cooperative approach in Austria

Urban Traffic is recognized as one of the major CO2 contributors that puts a high burden on the environment. Different attempts have been made for reducing the impacts ranging from traffic management actions to shared-vehicle concepts to simply reducing the number of vehicles on the streets. By relying on cooperative approaches between different logistics companies, such as sharing and pooling resources for bundling deliveries in the same zone, an increased environmental benefit can be attained. To quantify this benefit we compare the CO2 emissions, fuel consumption and total delivery time resulting from deliveries performed by one cargo truck with two trailers versus by two single-trailer cargo trucks under real conditions in a simulation scenario in the city of Linz in Austria. Results showed a fuel consumption and CO2 emissions reduction of 28% and 34% respectively in the scenario in which resources were bundled in one single truck.

cs.OH↗

arXiv2020

Breakdown of the Arrhenius Law of the Temperature Dependent Vacancy Concentration in fcc-Lanthanum

We measured the temperature dependent equilibrium vacancy concentration using in-situ positron annihilation spectroscopy in order to determine the enthalpy $H_\text{f}$ and entropy $S_\text{f}$ of vacancy formation in elementary fcc-La. The Arrhenius law applied for the data analysis, however, is shown to fail in explaining the unexpected high values for both $S_\text{f}$ and $H_\text{f}$: in particular $S_\text{f}=17(2)~k_\text{B}$ is one order of magnitude larger compared to other elemental metals, and the experimental value of $H_\text{f}$ is found to be more than three standard deviations off the theoretical one $H_\text{f}=1.46~\text{eV}$ (our \acs{dft} calculation for La at $T=0~\text{K}$). A consistent explanation is given beyond the classical Arrhenius approach in terms of a temperature dependence of the vacancy formation entropy with $S_\text{f}^\prime=-0.0120(14)~k_\text{B}/\text{K}$ accounting for the anharmonic potential introduced by vacancies.

cond-mat.mtrl-sci↗

arXiv2019

Beam-induced Atomic Motion in Alkali Borate Glasses

Applying coherent X-rays by the method of atomic-scale X-ray Photon Correlation Spectroscopy results in beam-induced dynamics in a number of oxide glasses. Here these studies are extended to rubidium and caesium borates with varying alkali contents. While no cumulative beam damage is observed, the observed rate of structural rearrangements shows a linear relation to the dose rate. In agreement with the increasing glass transition temperature, the rate of dynamics at given dose rate decreases with increasing alkali content, while the shape of the decay of correlations becomes progressively stretched. This behavior is explained in terms of faster dynamics of the alkali positions compared to the borate network. Finally, the q-dependent behavior of the correlation decay rate implies the observed dynamics to proceed via small-scale atomic displacements subject to de Gennes narrowing.

cond-mat.mtrl-sci↗

arXiv2017

Ordering tendencies and electronic properties in quaternary Heusler derivatives

The phase stabilities and ordering tendencies in the quaternary full-Heusler alloys NiCoMnAl and NiCoMnGa have been investigated by in-situ neutron diffraction, calorimetry and magnetization measurements. NiCoMnGa was found to adopt the L2$_1$ structure, with distinct Mn and Ga sublattices but a common Ni-Co sublattice. A second-order phase transition to the B2 phase with disorder also between Mn and Ga was observed at 1160 K. In contrast, in NiCoMnAl slow cooling or low-temperature annealing treatments are required to induce incipient L2$_1$ ordering, otherwise the system displays only B2 order. Linked to this L2$_1$ ordering, a drastic increase in the magnetic transition temperature was observed in NiCoMnAl, while annealing affected the magnetic behavior of NiCoMnGa only weakly due to the low degree of quenched-in disorder. First principles calculations were employed to study the thermodynamics as well as order-dependent electronic properties of both compounds. It was found that a near half-metallic pseudo-gap emerges in the minority spin channel only for the completely ordered Y structure, which however is energetically unstable compared to the predicted ground state of a tetragonal structure with alternating layers of Ni and Co. The experimental inaccessibility of the totally ordered structures is explained by kinetic limitations due to the low ordering energies.

cond-mat.str-el↗

arXiv2016

Electronic Correlations in Vanadium Revealed by Electron-Positron Annihilation Measurements

The electronic structure of vanadium measured by Angular Correlation of electron-positron Annihilation Radiation (ACAR) is compared with the predictions of the combined Density Functional and Dynamical Mean-Field Theory (DMFT). Reconstructing the momentum density from five 2D projections we were able to determine the full Fermi surface and found excellent agreement with the DMFT calculations. In particular, we show that the local, dynamic self-energy corrections contribute to the anisotropy of the momentum density and need to be included to explain the experimental results.

cond-mat.str-el↗

arXiv2016

Chemical ordering beyond the superstructure in long-range ordered systems

To describe chemical ordering in solid solutions systems Warren-Cowley short-range parameters are ordinarily used. However, they are not directly suited for application to long-range ordered systems, as they do not converge to zero for large separations. It is the aim of this paper to generalize the theory to long-range ordered systems and quantitatively discuss chemical short-range order beyond the superstructure arrangements. This is demonstrated on the example of a non-stoichiometric B2-ordered intermetallic alloy. Parameters of interatomic potentials are taken from an embedded atom method (EAM) calculations and the degree of order is simulated by the Monte Carlo method. Both on-lattice and off-lattice methods, where the latter allows individual atoms to deviate from their regular lattice sites, were used, and the resulting effects are discussed.

physics.chem-ph↗

arXiv2016

Positron spectroscopy of point defects in the skyrmion-lattice compound MnSi

Outstanding crystalline perfection is a key requirement for the formation of new forms of electronic order in a vast number of widely different materials. Whereas excellent sample quality represents a standard claim in the literature, there are, quite generally, no reliable microscopic probes to establish the nature and concentration of lattice defects such as voids, dislocations and different species of point defects on the level relevant to the length and energy scales inherent to these new forms of order. Here we report an experimental study of the archetypical skyrmion-lattice compound MnSi, where we relate the characteristic types of point defects and their concentration to the magnetic properties by combining different types of positron spectroscopy with ab-initio calculations and bulk measurements. We find that Mn antisite disorder broadens the magnetic phase transitions and lowers their critical temperatures, whereas the skyrmion lattice phase forms for all samples studied underlining the robustness of this topologically non-trivial state. Taken together, this demonstrates the unprecedented sensitivity of positron spectroscopy in studies of new forms of electronic order.

cond-mat.str-el↗

arXiv2015

Spin-resolved Fermi surface of the localized ferromagnetic Heusler compound Cu$_2$MnAl measured with spin-polarized positron annihilation

We determined the bulk electronic structure in the prototypical Heusler compound Cu$_2$MnAl by measuring the Angular Correlation of Annihilation Radiation (2D-ACAR) using spin-polarized positrons. To this end, a new algorithm for reconstructing 3D densities from projections is introduced that allows us to corroborate the excellent agreement between our electronic structure calculations and the experimental data. The contribution of each individual Fermi surface sheet to the magnetization was identified, and summed to a total spin magnetic moment of $3.6\,\pm\,0.5\,μ_B/\mathrm{f.u.}$.

cond-mat.str-el↗

arXiv2015

Acceleration of atomic dynamics due to localized energy depositions under X-ray irradiation

The effect of the absorption of hard X-ray photons on the solid-state dynamics, at energies below the defect creation threshold, is considered. First, it is shown that due to the sensitivity to parameter choices, the present state of the theoretical description of photon-electron-lattice coupling cannot decide on whether the local energy deposition due to the absorption of single photons leads to an acceleration of atomic dynamics at fluences before macroscopic effects due to sample heating set in. Second, a direct study of the dynamics under different incident photon fluxes by atomic-scale X-ray Photon Correlation Spectroscopy (aXPCS) is reported, which provides an upper bound of 0.005 additional atomic jumps per absorbed photon of 8 keV. The relevance of such considerations for emergent experimental methods, such as studying atomic dynamics using X-rays as probes, is pointed out.

cond-mat.mtrl-sci↗

arXiv2015

Fermi surface determination from momentum density projections

The problem of determining a metal's Fermi surface from measurements of projections of the electron or electron/positron momentum densities, such as obtained by Compton Scattering or Angular Correlation of Positron Annihilation Radiation, respectively, is considered in a Bayesian formulation. A consistent approach is presented and its advantages compared to previous practice is discussed. A validation of the proposed method on simulated data shows its systematic accuracy to be very satisfactory and its statistical precision on modest experimental data to be surprisingly good.

cond-mat.mtrl-sci↗

arXiv2015

Thermodynamics of point defects and diffusion mechanisms in B2-ordered compounds

The point defect thermodynamics in a general family of binary compounds, including B2 compounds as a specific representative, are classified by way of two non-trivial energy parameters. The scheme is applied to published ab initio defect formation energies, and the variety of resulting phenomena is demonstrated. Further, by introducing model assumptions the consequences for the active diffusion mechanisms are deduced. It is shown that particularly for the off-stoichiometric case, the assumed prevalence of either the six-jump cycle or the triple-defect mechanism has to be reconsidered, as a number of qualitatively different mechanisms emerge as likely candidates for the dominant effect. Two of those, the 4+2-jump cycles and the waltzing-step mechanism, are introduced here.

cond-mat.mtrl-sci↗

arXiv2015

Electron-electron interaction strength in ferromagnetic nickel determined by spin-polarized positron annihilation

The two-photon momentum distribution of annihilating electron-positron pairs in ferromagnetic nickel (Ni) was determined by measuring the spin-polarized two-dimensional angular correlation of annihilation radiation (ACAR). The spectra were compared with theoretical results obtained within LDA+DMFT, a combination of the local density approximation (LDA) and the many-body dynamical mean-field theory (DMFT). The self-energy describing the electronic correlations in Ni is found to make important anisotropic contributions to the momentum distribution which are not present in LDA. Based on a detailed comparison of the theoretical and experimental results the strength of the local electronic interaction U in ferromagnetic Ni is determined as 2.0 +- 0.1 eV.

cond-mat.str-el↗

arXiv2014

Role of vibrational entropy in the stabilization of the high-temperature phases of iron

The phonon dispersions of the bcc and fcc phases of pure iron (α-Fe, γ-Fe and δ-Fe) at ambient pressure were investigated close to the respective phase transition temperatures. In the open bcc structure the transverse phonons along T1 [ξξ0] and T1 [ξξ2ξ] are of particularly low energy. The eigenvectors of these phonons correspond to displacements needed for the transformation to the fcc γ-phase. Especially these phonons, but also all other phonons soften considerably with increasing temperature. Comparing thermodynamic properties of the fcc and the two bcc phases it is shown that the high temperature bcc phase is stabilized predominantly by vibrational entropy, whereas for the stabilization of the fcc phase electronic entropy provides an equal contribution.

cond-mat.mtrl-sci↗

arXiv2013

Nonlinear differential identities for cnoidal waves

This article presents a family of nonlinear differential identities for the spatially periodic function $u_s(x)$, which is essentially the Jacobian elliptic function $\cn^2(z;m(s))$ with one non-trivial parameter $s$. More precisely, we show that this function $u_s$ fulfills equations of the form {equation*} \big(u_s^{(α)}u_s^{(β)}\big)(x)=\sum_{n=0}^{2+α+β}b_{α,β}(n)u_s^{(n)}(x)+c_{α,β}, {equation*} for any $s>0$ and for all $α,β\in\N_0$. We give explicit expressions for the coefficients $b_{α,β}(n)$ and $c_{α,β}$ for given $s$. Moreover, we show that for any $s$ satisfying $\sinh(π/(2s))\geq 1$ the set of functions $\{1,u^{\vphantom{a}}_s,u'_s,u"_s,...\}$ constitutes a basis for $L^2(0,2π)$. By virtue of our formulas the problem of finding a periodic solution to any nonlinear wave equation reduces to a problem in the coefficients. A finite ansatz exactly solves the KdV equation (giving the well-known cnoidal wave solution) and the Kawahara equation. An infinite ansatz is expected to be especially efficient if the equation to be solved can be considered a perturbation of the KdV equation.

math-ph↗