arXiv subjects

Peter Krüger

Publications and source records attributed to Peter Krüger.

At least 19 recordsLinked to original sources

arXiv2026

Absorption imaging of quantum gases near surfaces using incoherent light

We introduce an absorption imaging technique for ultracold gases that suppresses interference fringes and coherence-induced artifacts by reducing the transverse spatial coherence of the imaging light. The method preserves the narrow spectral bandwidth required for resonant absorption imaging and is implemented as a modular extension to standard imaging setups using a rotating diffuser. We demonstrate tunability of the illumination light's coherence without modifying the imaging optics. Using this approach, we achieve reliable imaging of ultracold atomic clouds in micron-scale proximity to complex surfaces, where standing waves, edge diffraction, and speckle severely limit conventional absorption imaging.

cond-mat.quant-gas↗

arXiv2025

Circular dichroism in resonant photoelectron diffraction as a direct probe of sublattice magnetization in altermagnets

Altermagnets are a new class of magnetic materials that are promising for spintronics technology. Here it is shown that in altermagnets, the circular dichroism (CD) in resonant photoelectron diffraction (RPED) contains a time-reversal odd signal, which provides a direct probe of the sublattice magnetization. RPED calculations are performed for MnTe at the Mn L$_{2,3}$-edge resonance, using a combination of atomic multiplet and multiple scattering theory. A large magnetic CD is found for light helicity parallel to the Néel vector. This signal has the same angular distribution as the difference between the structural RPED of the two magnetic sublattices and its amplitude is approximately proportional to the X-ray magnetic CD in absorption of a single sublattice, thus providing a direct probe of the local magnetic moments.

cond-mat.mtrl-sci↗

arXiv2025

Spatial Control of Charge Doping in n-Type Topological Insulators

Spatially controlling the Fermi level of topological insulators and keeping its electronic states stable are indispensable processes to put this material into practical use for semiconductor spintronics devices. So far, however, such a method has not been established yet. Here we show a novel method for doping hole into n-type topological insulators Bi$_2$X$_3$ (X= Se, Te) that overcomes the shortcomings of the previous reported methods. The key of this doping is to adsorb H$_2$O on Bi$_2$X$_3$ decorated with a small amount of carbon, and its trigger is the irradiation of photon with sufficient energy to excite core-electrons of the outermost layer atoms. This method allows controlling the doping amount by the irradiation time, and acts as photolithography. Such a tunable doping makes it possible to design the electronic states at the nanometer scale, and thus paves a promising avenue toward the realization of novel spintronics devices based on topological insulators.

cond-mat.mes-hall↗

arXiv2024

How to compute density fluctuations at the nanoscale

The standard definition of particle number fluctuations based on point-like particles neglects the excluded volume effect. This leads to a large and systematic finite-size scaling and an unphysical surface term in the isothermal compressibility. We correct these errors by introducing a modified pair distribution function which takes account of the finite size of the particles. For the hard sphere fluid in one-dimension, we show that the compressibility is strictly size-independent and we reproduce this result from the number fluctuations calculated with the new theory. In general, the present method eliminates the leading finite-size effect, which makes it possible to compute density fluctuations accurately in very small sampling volumes, comparable to the single particle size. These findings open the way for obtaining the local compressibility from fluctuation theory at the nanometer scale.

cond-mat.stat-mech↗

arXiv2024

Characterizing the Nonequilibrium Response of FeRh Thin Films using Time-Domain Thermoreflectance (TDTR)

Time-Domain Thermoreflectance (TDTR) characterization of FeRh throughout its first-order antiferromagnetic (AF) to ferromagnetic (FM) transition shows that the transient reflectance, $Δ$R(t)/R, strongly depends on the magnetic order of the sample. Using TDTR, which uses optical pulses to induce small temperature excursions, we have found that the $Δ$R(t)/R of the AF phase exhibits a large negative response, while the response of the FM phase is positive. This magnetic phase sensitivity has allowed us to study the transient response of both the AF and FM phase to the pump pulse excitation and the mixed phase of the material. These results are significant since the ultrafast properties of antiferromagnetic materials and mixed antiferromagnetic and ferromagnetic materials are difficult to detect using other conventional techniques.We have found that the AF phase exhibits a strong subpicosecond signal not observed in the FM phase. The magnetic phase dependence of the sign of $Δ$R(t)/R is qualitatively explained using the results of ab-initio density functional theory (DFT) calculations. Using the two-temperature model, we found that the change in the thermalization time across the transition is caused by differences in both the electronic heat capacity and the electron-phonon coupling factor of the AF and FM phases. The electron-phonon coupling constant in the AF phase is also determined using the two-temperature model conducted using the NTMpy code package. For the FM phase, we provide boundaries for the magnitude of the electron-phonon coupling factor for the FM phase. These results indicate that TDTR can be used to study the transient properties of magnetic materials that are otherwise challenging to probe.

cond-mat.mtrl-sci↗

arXiv2024

A computational method for angle-resolved photoemission spectra from repeated-slab band structure calculations

A versatile method for angle-resolved photoemission spectra (ARPES) calculations is reported within the one-step model of photoemission. The initial states are obtained from a repeated-slab calculation using the projector-augmented wave (PAW) method. ARPES final states are constructed by matching the repeated-slab eigenstates of positive energy with free electron states that satisfy the time-reversed low-energy electron diffraction boundary conditions. Nonphysical solutions of the matching equations, which do not respect the flux conservation, are discarded. The method is applied to surface-normal photoemission from graphene as a function of photon energy from threshold up to 100 eV. The results are compared with independently performed multiple scattering calculations and very good agreement is obtained, provided that the photoemission matrix elements are computed with all-electron waves reconstructed from the PAW pseudo-waves. However, if the pseudo-waves are used directly, the relative intensity between $σ$- and $π$-band emission is wrong by an order of magnitude. The graphene ARPES intensity has a strong photon energy dependence including resonances. The normal emission spectrum from the $π$-band shows a hitherto unreported, sharp resonance at a photon energy of 31 eV. The resonance is due to a 2$D$ interband transitions and highlights the importance of matrix element effects beyond the final state plane-wave approximation.

cond-mat.mtrl-sci↗

arXiv2023

Carrier doping of Bi$_2$Se$_3$ surface by chemical adsorption -- a DFT study

Bi$_2$Se$_3$ is one of the most promising topological insulators, but it suffers from intrinsic n-doping due to Se-vacancies, which shifts the Fermi level into the bulk conduction band, leading to topologically trivial carriers. Recently it was shown that this Fermi-level shift can be compensated by a locally controlled surface p-doping process, through water adsorption and XUV irradiation. Here, the microscopic mechanism of this surface doping is studied by means of density functional theory (DFT) focusing on the adsorption of H$_2$O, OH, O, C and CH on Bi$_2$Se$_3$. We find that water adsorption has a negligible doping effect while hydroxyl groups lead to n-doping. Carbon adsorption on Se vacancies gives rise to p-doping but it also strongly modifies the electronic band structure around the Dirac point. Only if the Se vacancies are filled with atomic oxygen, the experimentally observed p-doping without change of the topological surface bands is reproduced. Based on the DFT results, we propose a reaction path where photon absorption gives rise to water splitting and the produced O atoms fill the Se vacancies. Adsorbed OH groups appear as intermediate states and carbon impurities may have a catalytic effect in agreement with experimental observations.

cond-mat.mtrl-sci↗

arXiv2023

Photoelectron circular dichroism upon multiphoton ionization of a chiral alcohol

We present the first photoelectron circular dichroism (PECD) measurements of chiral alcohols, and in particular 1-Phenylethanol, using multiphoton ionization at 400 nm. Observed PECD values were rather small at $\sim2$%, but could be reliably extracted using both hemispherical integration and Abel inversion approaches. Experimental uncertainties of $<0.3$% (2$σ$) were achieved with a collection time of around 2 hours. All experiments were conducted in a new compact spectrometer, featuring a continuous flow supersonic expansion and velocity-map imaging detection. The latter is crucial to extract reliable PECD values, as it allows discrimination of different features in the photoelectron spectrum, which exhibit different and opposing PECD signals. The use of a tabletop multiphoton universal ionization scheme is an important step towards a viable analytical chiral spectrometer based on PECD.

physics.chem-ph↗

arXiv2021

Validity of compressibility equation and Kirkwood-Buff theory in crystalline matter

Volume integrals over the radial pair-distribution function, so-called Kirkwood-Buff integrals (KBI) play a central role in the theory of solutions, by linking structural with thermodynamic information. The simplest example is the compressibility equation, a fundamental relation in statistical mechanics of fluids. Until now, KBI theory could not be applied to crystals, because the integrals strongly diverge when computed in the standard way. We solve the divergence problem and generalize KBI theory to crystalline matter by using the recently proposed finite-volume theory. For crystals with harmonic interaction, we derive an analytic expression for the peak shape of the pair-distribution function at finite temperature. From this we demonstrate that the compressibility equation holds exactly in harmonic crystals.

cond-mat.stat-mech↗

arXiv2021

Surface band characters of Weyl semimetal candidate material MoTe$_2$ revealed by one-step ARPES theory

The layered 2D-material MoTe$_2$ in the T$_d$ crystal phase is a semimetal which has theoretically been predicted to possess topologically non-trivial bands corresponding to Weyl fermions. Clear experimental evidence by angle-resolved photoemission spectroscopy (ARPES) is, however, lacking, which calls for a careful examination of the relation between ground state band structure calculations and ARPES intensity plots. Here we report a study of the near Fermi-energy band structure of MoTe$_2$(T$_d$) by means of ARPES measurements, density functional theory, and one-step-model ARPES calculations. Good agreement between theory and experiment is obtained. We analyze the orbital character of the surface bands and its relation to the ARPES polarization dependence. We find that light polarization has a major efect on which bands can be observed by ARPES. For s-polarized light, the ARPES intensity is dominated by subsurface Mo d orbitals, while p-polarized light reveals the bands composed mainly derived from Te p orbitals. Suitable light polarization for observing either electron or hole pocket are determined

cond-mat.mtrl-sci↗

arXiv2020

Ab-initio studies of exciton $g$ factors: Monolayer transition metal dichalcogenides in magnetic fields

The effect of a magnetic field on the optical absorption in semiconductors has been measured experimentally and modeled theoretically for various systems in previous decades. We present a new first-principles approach to systematically determine the response of excitons to magnetic fields, i.e. exciton $g$ factors. By utilizing the $GW$-Bethe-Salpeter equation methodology we show that $g$ factors extracted from the Zeeman shift of electronic bands are strongly renormalized by many-body effects which we trace back to the extent of the excitons in reciprocal space. We apply our approach to monolayers of transition metal dichalcogenides (MoS$_2$, MoSe$_2$, MoTe$_2$, WS$_2$, and WSe$_2$) with strongly bound excitons for which $g$ factors are weakened by about 30%.

cond-mat.mes-hall↗

arXiv2020

Ensemble averaged Madelung energies of finite volumes and surfaces

Exact expressions for ensemble averaged Madelung energies of finite volumes are derived. The extrapolation to the thermodynamic limit converges unconditionally and can be used as a parameter-free real-space summation method of Madelung constants. In the large volume limit, the surface term of the ensemble averaged Madelung energy has a universal form, independent of the crystal structure. The scaling of the Madelung energy with system size provides a simple explanation for the structural phase transition observed in cesium halide clusters.

cond-mat.stat-mech↗

arXiv2020

Investigation of laser-induced-metal phase of $\mathrm{MoTe}_{2}$ and its contact property via scanning gate microscopy

Although semiconductor to metal phase transformation of MoTe$_{2}$ by high-density laser irradiation of more than 0.3 MW/cm$^{2}$ has been reported, we reveal that the laser-induced-metal (LIM) phase is not the 1T' structure derived by a polymorphic-structural phase transition but consists instead of semi-metallic Te induced by photo-thermal decomposition of MoTe$_{2}$. The technique is used to fabricate a field effect transistor with a Pd/2H-MoTe$_{2}$/LIM structure having an asymmetric metallic contact, and its contact properties are studied via scanning gate microscopy. We confirm that a Schottky barrier (a diffusion potential) is always formed at the Pd/2H-MoTe$_{2}$ boundary and obstacles a carrier transport while an Ohmic contact is realized at the 2H-MoTe$_{2}$/LIM phase junction for both n- and p-type carriers.

cond-mat.mtrl-sci↗

arXiv2018

Size and shape dependence of finite volume Kirkwood-Buff integrals

Analytic relations are derived for finite volume integrals over the radial distribution function of a fluid, so-called Kirkwood-Buff integrals. Closed form expressions are obtained for cubes and cuboids, the system shapes commonly employed in molecular simulations. When finite volume Kirkwood-Buff integrals are expanded over inverse system size, the leading term depends on shape only through the surface area to volume ratio. This conjecture is proved for arbitrary shapes and a general expression for the leading term is derived. From this, a new extrapolation to the infinite volume limit is proposed, which converges much faster with system size than previous approximations and thus significantly simplifies the numerical computations.

cond-mat.soft↗

arXiv2018

Many-Body Atomic Speed Sensor in Lattices

We study the properties of transmissivity of a beam of atoms traversing an optical lattices loaded with ultracold atoms. The transmission properties as function of the energy of the incident particles are strongly dependent on the quantum phase of the atoms in the lattice. In fact, in contrast to the Mott-insulator regime, the absence of an energetic gap in the spectrum of the superfluid phase enables the atoms in the optical lattice to adapt to the presence of the beam. This induces a feedback process that has a strong impact on the transmittivity of the atoms. Based on the corresponding strong dependency we propose the implementation of a speed sensor with and estimated sensitivity of $10^8 - 10^9$m/s/$\sqrt{\rm Hz}$, which we characterize via the Fisher information. We apply our findings to a bosonic $Li-Rb$ mixture, which is relevant for experiments with ultracold atoms. Applications of the presented scheme are discussed.

cond-mat.quant-gas↗

arXiv2017

Design of Magneto-Optical Traps for Additive Manufacture by 3D Printing

A key element in the study of cold atoms, and their use in emerging quantum technologies, is trapping the atoms in an ultra-high vacuum (UHV) chamber. Many methods have been used to trap atoms including atom chips and magneto-optical traps (MOTs). However, the bulky apparatus, and current-carrying coils, used so far in most MOTs restrict the reduction of power and physical size, as required for quantum technology applications. The advent of 3D printing technology now offers a new route to making MOTs with current paths that can be freely shaped and shrunk to several centimetres, thereby helping to reduce the power consumption and simplify the production of the MOT itself. In this paper, we present designs for 3D printed MOTs and analyse their performance by using COMSOL simulations. We predict that the 3D-printed conductors can create magnetic fields with gradients around 15 G/cm and passing through zero, as required for atom trapping, with Joule heating as low as 0.2 W.

quant-ph↗

arXiv2016

Performing Hong-Ou-Mandel-type Numerical Experiments with Repulsive Condensates: The case of Dark and Dark-bright Solitons

The Hong-Ou-Mandel experiment leads indistinguishable photons simultaneously reaching a 50:50 beam splitter to emerge on the same port through two-photon interference. Motivated by this phenomenon, we consider numerical experiments of the same flavor for classical, {\it wave} objects in the setting of repulsive condensates. We examine dark solitons interacting with a repulsive barrier, a case in which we find no significant asymmetries in the emerging waves after the collision, presumably due to their topological nature. We also consider case examples of two-component systems, where the dark solitons trap a bright structure in the second-component (dark-bright solitary waves). For these, pronounced asymmetries upon collision {\it are} possible for the non-topological bright component. We also show an example of a similar phenomenology for ring dark-bright structures in two dimensions.

nlin.PS↗

arXiv2016

Adsorption and STM imaging of tetracyanoethylene on Ag(001): An ab-initio study

We investigate the adsorption of a single tetracyanoethylene (TCNE) molecule on the silver (001) surface. Adsorption structures, electronic properties, and scanning tunneling microscopy (STM) images are calculated within density-functional theory. Adsorption occurs most favorably in on-top configuration, with the C=C double bond directly above a silver atom and the four N atoms bound to four neighboring Ag atoms. The lowest unoccupied molecular orbital of TCNE becomes occupied due to electron transfer from the substrate. This state dominates the electronic spectrum and the STM image at moderately negative bias. We discuss and employ a spatial extrapolation technique for the calculation of STM and scanning tunneling spectroscopy (STS) images. Our calculated images are in good agreement with experimental data.

cond-mat.mes-hall↗