arXiv subjects

Thomas Lippert

Publications and source records attributed to Thomas Lippert.

At least 37 records · Page 2Linked to original sources

arXiv2019

Real-time monitoring of stress evolution during thin film growth by in situ substrate curvature measurement

Strain engineering is the art of inducing controlled lattice distortions in a material to modify specific physicochemical properties. Strain engineering is applied for basic fundamental studies of physics and chemistry of solids but also for device fabrication through the development of materials with new functionalities. Thin films are one of the most important tools for strain engineering. Thin films can in fact develop large strain due to the crystalline constrains at the interface with the substrate and/or as the result of specific morphological features that can be selected by an appropriate tuning of the deposition parameters. Within this context, the in situ measurement of the substrate curvature is a powerful diagnostic tool allowing a real time monitoring of the stress state of the growing film. This manuscript reviews a few recent applications of this technique and presents new measurements that point out the great potentials of the substrate curvature measurement in strain engineering. Our study also shows how, due to the high sensitivity of the technique, the correct interpretation of the results can be in certain cases not trivial and require complementary characterizations and an accurate knowledge of the physicochemical properties of the materials under investigation.

physics.app-ph↗

arXiv2019

Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba2In2O5 Thin Films

Solid oxide oxygen ion and proton conductors are a highly important class of materials for renewable energy conversion devices like solid oxide fuel cells. Ba2In2O5 (BIO) exhibits both oxygen ion and proton conduction, in dry and humid environment, respectively. In dry environment, the brownmillerite crystal structure of BIO exhibits an ordered oxygen ion sublattice, which has been speculated to result in anisotropic oxygen ion conduction. The hydrated structure of BIO, however, resembles a perovskite and the protons in it were predicted to be ordered in layers. To complement the significant theoretical and experimental efforts recently reported on the potentially anisotropic conductive properties in BIO, we measure here the proton and oxygen ion conductivity along different crystallographic directions. Using epitaxial thin films with different crystallographic orientations the charge transport for both charge carriers is shown to be anisotropic. The anisotropy of the oxygen ion conduction can indeed be explained through the layered structure of the oxygen sublattice in brownmillerite BIO. The anisotropic proton conduction however, further supports the suggested ordering of the protonic defects in the material. The differences in proton conduction along different crystallographic directions attributed to proton ordering in BIO are of a similar extent as those observed along different crystallographic directions in materials where proton ordering is not present but where protons find preferential conduction pathways through chain-like or layered structures.

cond-mat.mtrl-sci↗

arXiv2019

Improved Photoelectrochemical Water Splitting of CaNbO2N Photoanodes by Co-Pi Photodeposition and Surface Passivation

Photoelectrochemical solar water splitting is a promising approach to convert solar energy into sustainable hydrogen fuel using semiconductor electrodes. Due to their visible light absorption properties, oxynitrides have shown to be attractive photocatalysts for this application. In this study, the influence of the preparation method of CaNbO2N particles on their morphological and optical properties, and thereby their photoelectrochemical performance, is investigated. The best performing CaNbO2N photoanode is produced by ammonolysis of Nb enriched calcium niobium oxide. The enhanced photoactivity arises from an enlarged surface area and superior visible light absorption properties. The photoactivity of this photoanode was further enhanced by photodeposition of Co-Pi co-catalyst and by atomic layer deposition of an Al2O3 overlayer. A photocurrent density of 70 microA.cm-2 at 1.23 V vs RHE was achieved. The observed enhancement of the photoelectrochemical performance after Co-Pi/Al2O3 deposition is the combined effect of the improved kinetics of oxygen evolution due to the Co-Pi co-catalyst and the reduced surface recombination of the photogenerated carriers at the Al2O3 surface layer.

physics.app-ph↗

arXiv2019

Oxynitride Thin Films versus Particle-Based Photoanodes: a Comparative Study for Photoelectrochemical Solar Water Splitting

The solar water splitting process assisted by semiconductor photocatalysts attracts growing research interests worldwide for the production of hydrogen as a clean and sustainable energy carrier. Due to their optical and electrical properties several oxynitride materials show great promise for the fabrication of efficient photocatalysts for solar water splitting. This study reports a comparative investigation of particle- and thin films-based photocatalysts using three different oxynitride materials. The absolute comparison of the photoelectrochemical activities favors the particle-based electrodes due to the better absorption properties and larger electrochemical surface area. However, thin films surpass the particle-based photoelectrodes due to their more suitable morphological features that improve the separation and mobility of the photo-generated charge carriers. Our analysis identifies what specific insights into the properties of materials can be achieved with the two complementary approaches.

physics.app-ph↗

arXiv2019

LaTiOxNy thin film model systems for photocatalytic water splitting: physicochemical evolution of the solid-liquid interface and the role of the crystallographic orientation

The size of the band gap and the energy position of the band edges make several oxynitride semiconductors promising candidates for efficient hydrogen and oxygen production under solar light illumination. The intense research efforts dedicated to oxynitride materials have unveiled the majority of their most important properties. However, two crucial aspects have received much less attention. One is the critical issue of the compositional/structural surface modifications occurring during operation and how these affect the photoelectrochemical performance. The second concerns the relation between the electrochemical response and the crystallographic surface orientation of the oxynitride semiconductor. These are indeed topics of fundamental importance since it is exactly at the surface where the visible light-driven electrochemical reaction takes place. In contrast to conventional powder samples, thin films represent the best model system for these investigations. This study reviews current state-of-the-art of oxynitride thin film fabrication and characterization before focusing on LaTiO2N selected as representative photocatalyst. We report the investigation of the initial physicochemical evolution of the surface. Then we show that, after stabilization, the absorbed photon-to-current conversion efficiency of epitaxial thin films can differ by about 50% for different crystallographic surface orientations and be up to 5 times larger than for polycrystalline samples.

cond-mat.mtrl-sci↗

arXiv2019

Determination of conduction and valence band electronic structure of LaTiOxNy thin film

The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar water splitting. Oxynitrides typically show a different crystal structure compare to the pristine oxide material. Since the band gap is correlated to both the chemical composition and the crystal structure, it is not trivial to distinguish what modifications of the electronic structure induced by the nitrogen substitution are related to compositional and/or structural effects. Here, X-ray emission and absorption spectroscopy is used to investigate the electronic structures of orthorhombic perovskite LaTiOxNy thin films in comparison with films of the pristine oxide LaTiOx with similar orthorhombic structure and cationic oxidation state. Experiment and theory show the expected upward shift in energy of the valence band maximum that reduces the band gap as a consequence of the nitrogen incorporation. But this study also shows that the conduction band minimum, typically considered almost unaffected by the nitrogen substitution, undergoes a significant downward shift in energy. For a rational design of oxynitride photocatalysts the observed changes of both the unoccupied and occupied electronic states have to be taken into account to justify the total band gap narrowing induced by the nitrogen incorporation.

cond-mat.mtrl-sci↗

arXiv2018

Relationship between crystal structure and multiferroic orders in orthorhombic perovskite manganites

We use resonant and non-resonant X-ray diffraction measurements in combination with first-principles electronic structure calculations and Monte Carlo simulations to study the relationship between crystal structure and multiferroic orders in the orthorhombic perovskite manganites, o-$R$MnO$_3$ ($R$ is a rare-earth cation or Y). In particular, we focus on how the internal lattice parameters (Mn-O bond lengths and Mn-O-Mn bond angles) evolve under chemical pressure and epitaxial strain, and the effect of these structural variations on the microscopic exchange interactions and long-range magnetic order. We show that chemical pressure and epitaxial strain are accommodated differently by the crystal lattice of o-$R$MnO$_3$, which is key for understanding the difference in magnetic properties between bulk samples and strained films. Finally, we discuss the effects of these differences in the magnetism on the electric polarization in o-$R$MnO$_3$.

cond-mat.mtrl-sci↗

arXiv2017

Discrete-event simulation unmasks the quantum Cheshire Cat

It is shown that discrete-event simulation accurately reproduces the experimental data of a single-neutron interferometry experiment [T. Denkmayr {\sl et al.}, Nat. Commun. 5, 4492 (2014)] and provides a logically consistent, paradox-free, cause-and-effect explanation of the quantum Cheshire cat effect without invoking the notion that the neutron and its magnetic moment separate. Describing the experimental neutron data using weak-measurement theory is shown to be useless for unravelling the quantum Cheshire cat effect.

quant-ph↗

arXiv2017

Benchmarking gate-based quantum computers

With the advent of public access to small gate-based quantum processors, it becomes necessary to develop a benchmarking methodology such that independent researchers can validate the operation of these processors. We explore the usefulness of a number of simple quantum circuits as benchmarks for gate-based quantum computing devices and show that circuits performing identity operations are very simple, scalable and sensitive to gate errors and are therefore very well suited for this task. We illustrate the procedure by presenting benchmark results for the IBM Quantum Experience, a cloud-based platform for gate-based quantum computing.

quant-ph↗

arXiv2017

Single-axis dependent structural and multiferroic properties of orthorhombic RMnO$_3$ (R = Gd - Lu)

Controlling material properties by modulating the crystalline structure has been attempted using various techniques, e.g., hydrostatic pressure, chemical pressure, and epitaxy. These techniques succeed to improve properties and achieve desired functionalities by changing the unit cell in all dimensions. In order to obtain a more detailed understanding on the relation between the crystal lattice and material properties, it is desirable to investigate the influence of a smaller number of parameters. Here, we utilize the combination of chemical pressure and epitaxy to modify a single lattice parameter of the multiferroic orthorhombic RMnO$_3$ (R = rare-earth, o-RMnO$_3$) system. By growing a series of o-RMnO$_3$ (R = Gd - Lu) films coherently on (010)-oriented YAlO$_3$ substrates, the influence of chemical pressure is reflected only along the $b$-axis. Thus, a series of o-RMnO$_3$ with $a$ ~ 5.18 Å, 5.77 Å < $b$ < 5.98 Å, and $c$ ~ 7.37 Å were obtained. Raman spectra analysis reveals that the change of the $b$-axis parameter induces a shift of the oxygen in the nominally "fixed" $ca$-plane. Their ferroelectric ground state is independent on the $b$-axis parameter showing polarization of ~ 1 $μ$C cm$^{-2}$ along the $a$-axis for the above-mentioned range, except for $b$ ~ 5.94 Å which corresponds to TbMnO$_3$ showing ~ 2 $μ$C cm$^{-2}$. This result implies that multiferroic order of o-RMnO$_3$ is almost robust against the $b$-axis parameter provided that the dimension of the $ca$-plane is fixed to 7.37 Å $\times$ 5.18 Å.

cond-mat.mtrl-sci↗

arXiv2017

Leptonic decay-constant ratio $f_K/f_π$ from lattice QCD using 2+1 clover-improved fermion flavors with 2-HEX smearing

We present a calculation of the leptonic decay-constant ratio $f_K/f_π$ in 2+1 flavor QCD. Our data set includes five lattice spacings and pion masses reaching down below the physical one. Special emphasis is placed on a careful study of all systematic uncertainties, especially the continuum extrapolation. Our result is perfectly compatible with the first-row unitarity constraint of the Standard Model.

hep-lat↗

arXiv2017

Tuning the multiferroic mechanisms of TbMnO3 by epitaxial strain

A current challenge in the field of magnetoelectric multiferroics is to identify systems that allow a controlled tuning of states displaying distinct magnetoelectric responses. Here we show that the multiferroic ground state of the archetypal multiferroic TbMnO3 is dramatically modified by epitaxial strain. Neutron diffraction reveals that in highly strained films the magnetic order changes from the bulk-like incommensurate bc-cycloidal structure to commensurate magnetic order. Concomitant with the modification of the magnetic ground state, optical second-harmonic generation (SHG) and electric measurements show an enormous increase of the ferroelectric polarization, and a change in its direction from along the c- to the a-axis. Our results suggest that the drastic change of multiferroic properties results from a switch of the spin-current magnetoelectric coupling in bulk TbMnO3 to symmetric magnetostriction in epitaxially-strained TbMnO3. These findings experimentally demonstrate that epitaxial strain can be used to control single-phase spin-driven multiferroic states.

cond-mat.mtrl-sci↗

arXiv2013

Lattice QCD at the physical point meets SU(2) chiral perturbation theory

We perform a detailed, fully-correlated study of the chiral behavior of the pion mass and decay constant, based on 2+1 flavor lattice QCD simulations. These calculations are implemented using tree-level, O(a)-improved Wilson fermions, at four values of the lattice spacing down to 0.054 fm and all the way down to below the physical value of the pion mass. They allow a sharp comparison with the predictions of SU(2) chiral perturbation theory (χPT) and a determination of some of its low energy constants. In particular, we systematically explore the range of applicability of NLO SU(2) χPT in two different expansions: the first in quark mass (x-expansion), and the second in pion mass (ξ-expansion). We find that these expansions begin showing signs of failure around M_π=300 MeV for the typical percent-level precision of our N_f=2+1 lattice results. We further determine the LO low energy constants (LECs), F=88.0 \pm 1.3\pm 0.3 and B^\msbar(2 GeV)=2.58 \pm 0.07 \pm 0.02 GeV, and the related quark condensate, Σ^\msbar(2 GeV)=(271\pm 4\pm 1 MeV)^3, as well as the NLO ones, l_3=2.5 \pm 0.5 \pm 0.4 and l_4=3.8 \pm 0.4 \pm 0.2, with fully controlled uncertainties. We also explore the NNLO expansions and the values of NNLO LECs. In addition, we show that the lattice results favor the presence of chiral logarithms. We further demonstrate how the absence of lattice results with pion masses below 200 MeV can lead to misleading results and conclusions. Our calculations allow a fully controlled, ab initio determination of the pion decay constant with a total 1% error, which is in excellent agreement with experiment.

hep-lat↗

arXiv2013

Meson and Baryon dispersion relations with Brillouin fermions

We study the dispersion relations of mesons and baryons built from Brillouin quarks on one N_f=2 gauge ensemble provided by QCDSF. For quark masses up to the physical strange quark mass, there is hardly any improvement over the Wilson discretization, if either action is link-smeared and tree-level clover improved. For quark masses in the range of the physical charm quark mass, the Brillouin action still shows a perfect relativistic behavior, while the Wilson action induces severe cut-off effects. As an application we determine the masses of the Ω_c^0, Ω_{cc}^+ and Ω_{ccc}^{++} baryons on that ensemble.

hep-lat↗

arXiv2012

Systematic errors in partially-quenched QCD plus QED lattice simulations

At the precision reached in current lattice QCD calculations, electromagnetic effects are becoming numerically relevant. Here, electromagnetic effects are included by superimposing $\mathrm{U}(1)$ degrees of freedom on $N_f = 2+1$ QCD configurations from the Budapest-Marseille-Wuppertal Collaboration. We present preliminary results for the electromagnetic corrections to light pseudoscalars mesons masses and discuss some of the associated systematic errors.

hep-lat↗

arXiv2012

Topology of dynamical lattice configurations including results from dynamical overlap fermions

We investigate how the topological charge density in lattice QCD simulations is affected by violations of chiral symmetry caused by the fermion action. To this end we compare lattice configurations generated with a number of different actions including first configurations generated with exact dynamical overlap quarks. We visualize the topological profiles after mild smearing. In the topological charge correlator we measure the size of the positive core, which is known to shrink to zero extension in the continuum limit. To leading order we find the core size to scale linearly with the lattice spacing with the same coefficient for all actions, even including quenched simulations. In the subleading term the different actions vary over a range of about 10 %. Our findings suggest that non-chiral lattice actions at current lattice spacings do not differ much for observables related to topology, both among themselves and compared to overlap fermions.

hep-lat↗

arXiv2011

Error Bounds for the Sign Function

The Overlap operator fulfills the Ginsparg-Wilson relation exactly and therefore represents an optimal discretization of the QCD Dirac operator with respect to chiral symmetry. When computing propagators or in HMC simulations, where one has to invert the overlap operator using some iterative solver, one has to approxomate the action of the sign function of the (symmetrized) Wilson fermion matrix Q on a vector b in each iteration. This is usually done iteratively using a "primary" Lanczos iteration. In this process, it is very important to have good stopping criteria which allow to reliably assess the quality of the approximation to the action of the sign function computed so far. In this work we show how to cheaply recover a secondary Lanczos process, starting at an arbitrary Lanczos vector of the primary process and how to use this secondary process to efficiently obtain computable error estimates and error bounds for the Lanczos approximations to sign(Q)b, where the sign function is approximated by the Zolotarev rational approximation.

hep-lat↗

arXiv2011

Topology of dynamical lattice configurations including results from dynamical overlap fermions

We investigate how the topological charge density in lattice QCD simulations is affected by violations of chiral symmetry in different fermion actions. To this end we compare lattice configurations generated with a number of different actions including first configurations generated with exact overlap quarks. We visualize the topological profiles after mild smearing. In the topological charge correlator we measure the size of the positive core, which is known to vanish in the continuum limit. To leading order we find the core size to scale linearly with the lattice spacing with the same coefficient for all actions, even including quenched simulations. In the subleading term the different actions vary over a range of about 10 %. Our findings suggest that non-chiral lattice actions at current lattice spacings do not differ much for this specific observable related to topology, both among themselves and compared to overlap fermions.

hep-lat↗