Prof. Dr. Dr. h.c. Claudia Draxl
Profil
Forschungsthemen37
Barium stannate heterostructures for electronic applications
Quelle ↗Förderer: Leibniz-Gemeinschaft Zeitraum: 04/2018 - 12/2021 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Data-driven Material Science (NOMAD Repository & Archive)
Quelle ↗Förderer: Max-Planck-Gesellschaft Zeitraum: 01/2019 - 12/2023 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Digitaler Workflow für die Prozesskette für Halbleiter-Epitaxie-Schichten mit großem Bandabstand für die Leistungselektronik.
Quelle ↗Förderer: Bundesministerium für Forschung, Technologie und Raumfahrt Zeitraum: 10/2025 - 09/2028 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Dr. Saeideh Edalati-Boostan – Theoretische und experimentelle Untersuchung optischer Eigenschaften von 2D-Heterostrukturen
Quelle ↗Förderer: DFG Eigene Stelle (Sachbeihilfe) Zeitraum: 07/2018 - 01/2021 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
EU: Novel Materials Discovery (NOMAD)
Quelle ↗Förderer: Horizon 2020: Research and Innovation Action (RIA) Zeitraum: 10/2020 - 03/2024 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Exploring Thermoelectric Properties of Noval Materials
Quelle ↗Förderer: Einstein Stiftung Berlin Zeitraum: 04/2013 - 03/2016 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Exploring Thermoelectric Properties of Noval Materials
Quelle ↗Förderer: Einstein Stiftung Berlin Zeitraum: 04/2013 - 03/2016 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
GraFOx
Quelle ↗Förderer: Leibniz-Gemeinschaft Zeitraum: 07/2017 - 06/2020 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
GraFOx: Excitations in Group III-Sesquioxides: Impact of Electron-Vibrational Coupling
Quelle ↗Förderer: Leibniz-Gemeinschaft Zeitraum: 07/2020 - 12/2024 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Hands-on Workshop on Excitations 2012
Quelle ↗Zeitraum: 06/2012 - 12/2013 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Hands-on Workshop on Excitations in Solids 2014 (CECAM)
Quelle ↗Zeitraum: 03/2014 - 12/2014 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Hands-on Workshop on Excitations in Solids 2014 (PSI-K)
Quelle ↗Zeitraum: 03/2014 - 12/2014 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Helmholtz-Energie Allianz - Das Beste aus zwei Welten: Anorganisch /organische Hybrid - Bauelemente und Techniken für die Photovoltaik und die solare Brennstofferzeugung (Teilprojekt 1)
Quelle ↗Förderer: Helmholtz-Gemeinschaft Zeitraum: 05/2012 - 12/2015 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
HoW exciting! 2012 - Workshop (PSI-K)
Quelle ↗Zeitraum: 06/2012 - 12/2013 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
HoW exciting! Hands on workshop on excitations in solids 2018
Quelle ↗Zeitraum: 04/2018 - 08/2018 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Interfaces in opto-electronic thin film multilayer devices
Quelle ↗Zeitraum: 09/2015 - 08/2019 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Leibniz WissenschaftsCampus: Growth and Fundamentals of Oxides for Electronic Applications (GraFOx)
Quelle ↗Förderer: Leibniz-Gemeinschaft Zeitraum: 07/2016 - 12/2019 Projektleitung: Prof. Dr. rer. nat. Saskia F. Fischer, Ph. D. Prof. W. Ted Masselink, Prof. Dr. Dr. h.c. Claudia Draxl
Leibniz WissenschaftsCampus: Growth and Fundamentals of Oxides for Electronic Applications (GraFOx): Teilprojekt Masselink
Quelle ↗Zeitraum: 07/2016 - 07/2020 Projektleitung: Ph. D. Prof. W. Ted Masselink, Prof. Dr. rer. nat. Saskia F. Fischer, Prof. Dr. Dr. h.c. Claudia Draxl
NFDI 31/1: FAIRmat - FAIRe Dateninfrastruktur für die Physik der kondensierten Materie und die chemische Physik fester Stoffe
Quelle ↗Förderer: DFG sonstige Programme Zeitraum: 10/2021 - 09/2026 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
NFDI 31/2: FAIRmat - FAIRe Dateninfrastruktur für die Physik der kondensierten Materie und die chemische Physik fester Stoffe
Quelle ↗Förderer: DFG sonstige Programme Zeitraum: 10/2026 - 12/2028 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
NFDI 31: FAIRmat - FAIRe Dateninfrastruktur für die Physik der kondensierten Materie und die chemische Physik fester Stoffe
Quelle ↗Förderer: DFG sonstige Programme Zeitraum: 10/2021 - 12/2028 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
NoMaD Summer School: A Hands-On Course on Tolls for Novel-Materials Discovery
Quelle ↗Zeitraum: 05/2017 - 12/2017 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Orbitalkartierung
Quelle ↗Zeitraum: 05/2012 - 09/2015 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
Quelle ↗Förderer: Horizon Europe: Research and Innovation Action (RIA) Zeitraum: 12/2023 - 11/2026 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
SFB 1404/1: Zuverlässigkeit und Genauigkeit in Multi-Choice Datenanalyseworkflows (TP A03)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 07/2020 - 06/2024 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl, Prof. Dr. Lars Grunske
SFB 1404/2: Verbesserung der Robustheit rechnergestützter Workflows in der Materialwissenschaft (TP A03)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 07/2024 - 06/2028 Projektleitung: Prof. Dr. Lars Grunske, Prof. Dr. Dr. h.c. Claudia Draxl
SFB 658/3: Anregungen von Schaltermolekülen auf Oberflächen: Einsicht aus ersten Prinzipien (TP C06)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 07/2013 - 06/2017 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
SFB 951/1: Ab-initio-Spektroskopie an anorganisch/organischen Grenzflächen (TP B 11)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 01/2013 - 06/2015 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
SFB 951/2: Ab-initio-Spektroskopie an anorganisch/organischen Grenzflächen (TP B11)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 07/2015 - 06/2019 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
SFB 951/3: Theorie der opto-elektronischen Anregungen und Anregungsdynamik in hybriden anorganisch/organischen Grenzflächen (TP B11)
Quelle ↗Förderer: DFG Sonderforschungsbereich Zeitraum: 07/2019 - 06/2023 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
SPP 2196/1: Transport von optischen Anregungen in niederdimensionalen Halogenid-Perowskiten: Coulomb-Effekte und Strukturdynamik
Quelle ↗Förderer: DFG Schwerpunktprogramm Zeitraum: 09/2019 - 08/2023 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
The Novel Materials Discovery Laboratory (NoMaD)
Quelle ↗Förderer: Horizon 2020: Research and Innovation Action (RIA) Zeitraum: 11/2015 - 10/2018 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
VA: „HoW exciting! 2020 Hands-on Tutorial and Workshop on Excitations in Solids“
Quelle ↗Förderer: Internationale Fachgesellschaften Zeitraum: 02/2020 - 06/2021 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
VA: HoW exciting! Hands-on Workshop on Excitations in Solids 2016
Quelle ↗Zeitraum: 08/2016 - 06/2017 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
VA: "HoW exciting! Workshop on excitations in solids", Berlin 03.08.-06.08.2016
Quelle ↗Förderer: DFG sonstige Programme Zeitraum: 08/2016 - 10/2016 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
VA: Internationale wissenschaftliche Veranstaltung „METADATEN-Workshop“, Berlin, 08.07.-12.07.2019
Quelle ↗Förderer: DFG sonstige Programme Zeitraum: 07/2019 - 07/2019 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
VA: NOMAD Summer: A Hands-On Course on Tools for Novel-Materials Discovery (Berlin, 25.09.2017–29.09.2017)
Quelle ↗Förderer: DFG sonstige Programme Zeitraum: 06/2017 - 10/2017 Projektleitung: Prof. Dr. Dr. h.c. Claudia Draxl
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Publikationen25
Top 25 nach Zitationen — Quelle: OpenAlex (BAAI/bge-m3 embedded für Matching).
Linear optical properties of solids within the full-potential linearized augmented planewave method
2006Computer Physics Communications · 1709 Zitationen · DOI
Science · 1601 Zitationen · DOI
The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.
Physical Review Letters · 901 Zitationen · DOI
Statistical learning of materials properties or functions so far starts with a largely silent, nonchallenged step: the choice of the set of descriptive parameters (termed descriptor). However, when the scientific connection between the descriptor and the actuating mechanisms is unclear, the causality of the learned descriptor-property relation is uncertain. Thus, a trustful prediction of new promising materials, identification of anomalies, and scientific advancement are doubtful. We analyze this issue and define requirements for a suitable descriptor. For a classic example, the energy difference of zinc blende or wurtzite and rocksalt semiconductors, we demonstrate how a meaningful descriptor can be found systematically.
Physical review. B, Condensed matter · 799 Zitationen · DOI
We present a method of modeling transport coefficients from first-principles calculations. We introduce the transport distribution that contains all electronic information and from which transport coefficients can easily be calculated. We use this method to analyze ${\mathrm{Bi}}_{2}{\mathrm{Te}}_{3}$ and calculate its transport coefficients for a comparison with experiment. The transport distribution gives an improved insight into the relationship between transport properties and electronic structure and is a valuable tool in the search for improved thermoelectric materials.
Physical Review B · 678 Zitationen · DOI
The electronic band structure of graphene in the presence of spin-orbit coupling and transverse electric field is investigated from first principles using the linearized augmented plane-wave method. The spin-orbit coupling opens a gap of $24\text{ }\ensuremath{\mu}\text{eV}$ (0.28 K) at the $K({K}^{\ensuremath{'}})$ point. It is shown that the previously accepted value of $1\text{ }\ensuremath{\mu}\text{eV}$, coming from the $\ensuremath{\sigma}\text{\ensuremath{-}}\ensuremath{\pi}$ mixing, is incorrect due to the neglect of $d$ and higher orbitals whose contribution is dominant due to symmetry reasons. The transverse electric field induces an additional (extrinsic) Bychkov-Rashba-type splitting of $10\text{ }\ensuremath{\mu}\text{eV}$ (0.11 K) per V/nm, coming from the $\ensuremath{\sigma}\text{\ensuremath{-}}\ensuremath{\pi}$ mixing. A ``miniripple'' configuration with every other atom shifted out of the sheet by less than 1% differs little from the intrinsic case.
Journal of Physical and Chemical Reference Data · 675 Zitationen · DOI
Two new sets of optical data, i.e., values for the real (ε1) and imaginary (ε2) parts of the complex dielectric constant as well as the energy loss function (ELF) (Im{−1∕ε}), are presented for 16 elemental metals (Ti, V, Fe, Co, Ni, Cu, Zn, Mo, Pd, Ag, Ta, W, Pt, Au, Pb, and Bi) and 1 semimetal (Te) and are compared to available data in the literature. One data set is obtained from density functional theory (DFT) calculations and gives ε from the infrared to the soft x-ray range of wavelengths. The other set of optical constants, derived from experimental reflection electron energy-loss spectroscopy (REELS) spectra, provides reliable optical data from the near-ultraviolet to the soft x-ray regime. The two data sets exhibit very good mutual consistency and also, overall, compare well with optical data found in the literature, most of which were determined several decades ago. However, exceptions to this rule are also found in some instances, some of them systematic, where the DFT and REELS mutually agree significantly better than with literature data. The accuracy of the experimental data is estimated to be better than 10% for the ELF and ε2 as well as for ε1 for energies above 10eV. For energies below 10eV, the uncertainty in ε1 in the experimental data may exceed 100%, which is a consequence of the fact that energy-loss measurements mainly sample the absorptive part of the dielectric constant. Electron inelastic-scattering data, i.e., the differential inverse inelastic mean free path (IMFP) as well the differential and total surface excitation probabilities are derived from the experimental data. Furthermore, the total electron IMFP is calculated from the determined optical constants by employing linear response theory for energies between 200 and 3000eV. In the latter case, the consistency between the DFT and the REELS data is excellent (better than 5% for all considered elements over the entire energy range considered) and a very good agreement with earlier results is also obtained, except for a few cases for which the earlier optical data deviate significantly from those obtained here.
Computer Physics Communications · 518 Zitationen · DOI
Journal of Physics Condensed Matter · 375 Zitationen · DOI
Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more.
Nature Communications · 374 Zitationen · DOI
Abstract Sub-nano metal clusters often exhibit unique and unexpected properties, which make them particularly attractive as catalysts. Herein, we report a “precursor-preselected” wet-chemistry strategy to synthesize highly dispersed Fe 2 clusters that are supported on mesoporous carbon nitride (mpg-C 3 N 4 ). The obtained Fe 2 /mpg-C 3 N 4 sample exhibits superior catalytic performance for the epoxidation of trans -stilbene to trans -stilbene oxide, showing outstanding selectivity of 93% at high conversion of 91%. Molecular oxygen is the only oxidant and no aldehyde is used as co-reagent. Under the same condition, by contrast, iron porphyrin, single-atom Fe, and small Fe nanoparticles (ca. 3 nm) are nearly reactively inert. First-principles calculations reveal that the unique reactivity of the Fe 2 clusters originates from the formation of active oxygen species. The general applicability of the synthesis approach is further demonstrated by producing other diatomic clusters like Pd 2 and Ir 2 , which lays the foundation for discovering diatomic cluster catalysts.
Journal of the American Chemical Society · 351 Zitationen · DOI
Here we report a novel approach to synthesize atomically dispersed uniform clusters via a cage-separated precursor preselection and pyrolysis strategy. To illustrate this strategy, well-defined Ru<sub>3</sub>(CO)<sub>12</sub> was separated as a precursor by suitable molecular-scale cages of zeolitic imidazolate frameworks (ZIFs). After thermal treatment under confinement in the cages, uniform Ru<sub>3</sub> clusters stabilized by nitrogen species (Ru<sub>3</sub>/CN) were obtained. Importantly, we found that Ru<sub>3</sub>/CN exhibits excellent catalytic activity (100% conversion), high chemoselectivity (100% for 2-aminobenzaldehyde), and significantly high turnover frequency (TOF) for oxidation of 2-aminobenzyl alcohol. The TOF of Ru<sub>3</sub>/CN (4320 h<sup>-1</sup>) is about 23 times higher than that of small-sized (ca. 2.5 nm) Ru particles (TOF = 184 h<sup>-1</sup>). This striking difference is attributed to a disparity in the interaction between Ru species and adsorbed reactants.
Journal of Physics Materials · 350 Zitationen · DOI
Abstract The Novel Materials Discovery (NOMAD) Laboratory is a user-driven platform for sharing and exploiting computational materials science data. It accounts for the various aspects of data being a crucial raw material and most relevant to accelerate materials research and engineering. NOMAD, with the NOMAD Repository, and its code-independent and normalized form, the NOMAD Archive, comprises the worldwide largest data collection of this field. Based on its findable accessible, interoperable, reusable data infrastructure, various services are offered, comprising advanced visualization, the NOMAD Encyclopedia, and artificial-intelligence tools. The latter are realized in the NOMAD Analytics Toolkit. Prerequisite for all this is the NOMAD metadata, a unique and thorough description of the data, that are produced by all important computer codes of the community. Uploaded data are tagged by a persistent identifier, and users can also request a digital object identifier to make data citable. Developments and advancements of parsers and metadata are organized jointly with users and code developers. In this work, we review the NOMAD concept and implementation, highlight its orthogonality to and synergistic interplay with other data collections, and provide an outlook regarding ongoing and future developments.
Science · 340 Zitationen · DOI
Photoemission spectroscopy is commonly applied to study the band structure of solids by measuring the kinetic energy versus angular distribution of the photoemitted electrons. Here, we apply this experimental technique to characterize discrete orbitals of large pi-conjugated molecules. By measuring the photoemission intensity from a constant initial-state energy over a hemispherical region, we generate reciprocal space maps of the emitting orbital density. We demonstrate that the real-space electron distribution of molecular orbitals in both a crystalline pentacene film and a chemisorbed p-sexiphenyl monolayer can be obtained from a simple Fourier transform of the measurement data. The results are in good agreement with density functional calculations.
Physical Review Letters · 290 Zitationen · DOI
Despite exhibiting the highest melting point of all metals, the technological use of tungsten is hampered by its room-temperature brittleness. Alloying with Re significantly ductilizes the material which has been assigned to modified properties of the 1/2(111) screw dislocation. Using density functional theory, we show that alloying induces a transition from a symmetric to an asymmetric core and a reduction in Peierls stress. This combination ductilizes the alloy as the number of available slip planes is increased and the critical stress needed to start plastic deformation is lowered.
MRS Bulletin · 285 Zitationen · DOI
Physical Chemistry Chemical Physics · 260 Zitationen · DOI
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.
Physical review. B, Condensed matter · 258 Zitationen · DOI
The electric-field gradients (EFG's) of ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{7}$, ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{6.5}$, and ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{6}$ are calculated on a first-principles basis using the full-potential linear augmented-plane-wave (LAPW) method in which exchange and correlation effects are treated by the local-density approximation (LDA). Good agreement with experimental EFG's and their anisotropies is found for the Cu(1) position in all three compounds. For ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{7}$ the same is true for all oxygen positions, while at Cu(2) the direction of the EFG is predicted correctly, but a transfer of 0.07 electrons from ${\mathit{d}}_{\mathit{x}}^{2}$-${\mathit{y}}^{2}$ to ${\mathit{d}}_{\mathit{z}}^{2}$ symmetry would be needed to bring the theoretical EFG into agreement with the experimental value. The EFG calculations on ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{6}$ and ${\mathrm{YBa}}_{2}$${\mathrm{Cu}}_{3}$${\mathrm{O}}_{6.5}$ [assuming an ordered structure in which Cu(1) is threefold coordinated by oxygens] confirm the experimental assignment and strengthen the confidence in our results. The origin of the EFG is discussed and the relation to the anisotropy of the electronic charge distribution is illustrated in connection with symmetry-decomposed partial charges and difference-electron-density maps. It is shown that the LDA calculations yield reliable charge distributions to which the EFG is so sensitive.
Physical review. B, Condensed matter · 254 Zitationen · DOI
We present first-principles local-density band structure calculations for one-dimensional and three-dimensional crystalline poly (para-phenylene) (PPP) using the full-potential linearized augmented-plane-wave and the pseudopotential methods. Optimized structural parameters for PPP chains and for orthorhombic crystalline phases with space groups Pbam and Pnnm are determined. A torsion angle of 27\ifmmode^\circ\else\textdegree\fi{} is predicted in PPP chains and 17\ifmmode^\circ\else\textdegree\fi{} in the crystals. The dielectric tensor and the absorption coefficient are calculated. We find very good agreement with experimental data, indicating that the excitations are extended band states. The interchain coupling leads to energy band splittings of the order of 0.5 eV. It is shown that the energy gap can be varied over a wide energy range by relatively small structural modifications.
Nature · 222 Zitationen · DOI
The prosperity and lifestyle of our society are very much governed by achievements in condensed matter physics, chemistry and materials science, because new products for sectors such as energy, the environment, health, mobility and information technology (IT) rely largely on improved or even new materials. Examples include solid-state lighting, touchscreens, batteries, implants, drug delivery and many more. The enormous amount of research data produced every day in these fields represents a gold mine of the twenty-first century. This gold mine is, however, of little value if these data are not comprehensively characterized and made available. How can we refine this feedstock; that is, turn data into knowledge and value? For this, a FAIR (findable, accessible, interoperable and reusable) data infrastructure is a must. Only then can data be readily shared and explored using data analytics and artificial intelligence (AI) methods. Making data 'findable and AI ready' (a forward-looking interpretation of the acronym) will change the way in which science is carried out today. In this Perspective, we discuss how we can prepare to make this happen for the field of materials science.
Physica Scripta · 205 Zitationen · DOI
We present a full formalism for the calculation of the linear and second-order optical response for semiconductors and insulators. The expressions for the optical susceptibilities are derived within perturbation theory. As a starting point a brief background of the single and many particle Hamiltonians and operators is provided. As an example we report calculations of the linear and nonlinear optical properties of the mono-layer InP/GaP (110) superlattice. The features in the linear optical spectra are identified to be coming from various band combinations. The main features in the second-order optical spectra are analyzed in terms of resonances of peaks in linear optical spectra. With the help of the strain corrected effective-medium-model the interface selectivity of the second-order optical properties is highlighted.
New Journal of Physics · 199 Zitationen · DOI
A thorough understanding of the adsorption of molecules on metallic surfaces is a crucial prerequisite for the development and improvement of functionalized materials. A prominent representative within the class of π-conjugated molecules is 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) which, adsorbed on the Ag(111), Au(111) or Cu(111) surfaces, shows characteristic trends for work-function modification, alignment of molecular levels with the substrate Fermi energy and binding distances. We carried out density functional theory (DFT) calculations to investigate to what extent these trends can be rationalized on a theoretical basis. We used different density functionals (DF) including a fully non-local van der Waals (vdW) DF capable of describing dispersion interactions. We show that, rather independent of the DF, the calculations yield level alignments and work-function modifications consistent with ultra-violet photoelectron spectroscopy when the monolayer is placed onto the surfaces at the experimental distances (as determined from x-ray standing wave experiments). The lowest unoccupied molecular orbital is occupied on the Ag and Cu surfaces, whereas it remains unoccupied on the Au surface. Simultaneously, the work function increases for Ag but decreases for Cu and Au. Adsorption distances and energies, on the other hand, depend very sensitively on the choice of the DF. While calculations in the local density approximation bind the monolayer consistently with the experimental trends, the generalized gradient approximation in several flavors fails to reproduce realistic distances and energies. Calculations employing the vdW-DF reveal that substantial bonding contributions arise from dispersive interactions. They yield reasonable binding energies but larger binding distances than the experiments.
Science · 193 Zitationen · DOI
Detailed understanding of growth mechanisms in organic thin-film deposition is crucial for tailoring growth morphologies, which in turn determine the physical properties of the resulting films. For growth of the rodlike molecule para-sexiphenyl, the evolution of terraced mounds is observed by atomic force microscopy. Using methods established in inorganic epitaxy, we demonstrate the existence of an additional barrier (0.67 electron volt) for step-edge crossing-the Ehrlich-Schwoebel barrier. This result was confirmed by transition state theory, which revealed a bending of the molecule at the step edge. A gradual reduction of this barrier in the first layers led to an almost layer-by-layer growth during early deposition stage. The reported phenomena are a direct consequence of the complexity of the molecular building blocks versus atomic systems.
APL Materials · 188 Zitationen · DOI
Metal halide perovskites are the first solution processed semiconductors that can compete in their functionality with conventional semiconductors, such as silicon. Over the past several years, perovskite semiconductors have reported breakthroughs in various optoelectronic devices, such as solar cells, photodetectors, light emitting and memory devices, and so on. Until now, perovskite semiconductors face challenges regarding their stability, reproducibility, and toxicity. In this Roadmap, we combine the expertise of chemistry, physics, and device engineering from leading experts in the perovskite research community to focus on the fundamental material properties, the fabrication methods, characterization and photophysical properties, perovskite devices, and current challenges in this field. We develop a comprehensive overview of the current state-of-the-art and offer readers an informed perspective of where this field is heading and what challenges we have to overcome to get to successful commercialization.
Electronic Structure · 181 Zitationen · DOI
Abstract In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by faster, simpler, and often more accurate approaches. The new approaches, that we collectively label by machine learning, have their origins in the fields of informatics and artificial intelligence, but are making rapid inroads in all other branches of science. With this in mind, this Roadmap article, consisting of multiple contributions from experts across the field, discusses the use of machine learning in materials science, and share perspectives on current and future challenges in problems as diverse as the prediction of materials properties, the construction of force-fields, the development of exchange correlation functionals for density-functional theory, the solution of the many-body problem, and more. In spite of the already numerous and exciting success stories, we are just at the beginning of a long path that will reshape materials science for the many challenges of the XXIth century.
Science · 180 Zitationen · DOI
The high crystallinity of many inorganic materials allows their band structures to be determined through angle-resolved photoemission spectroscopy (ARPES). Similar studies of conjugated organic molecules of interest in optoelectronics are often hampered by difficulties in growing well-ordered and well-oriented crystals or films. We have grown crystalline films of uniaxially oriented sexiphenyl molecules and obtained ARPES data. Supported by density-functional calculations, we show that, in the direction parallel to the principal molecular axis, a quasi–one-dimensional band structure of a system of well-defined finite size develops out of individual molecular orbitals. In contrast, perpendicular to the molecules, the band structure reflects the periodicity of the molecular crystal, and continuous bands with a large dispersion were observed.
Physical Review B · 180 Zitationen · DOI
We present the electronic band structures and dielectric tensors for a series of crystalline linear oligoacenes---i.e., naphthalene, anthracene, tetracene, and pentacene---calculated within the density functional framework. The band dispersions, the effective charge carrier masses, and the optical response are discussed as a function of the oligomer length compared to previously reported calculations. The total band dispersions of the two topmost valence and lowest conduction bands are between 0.14 and $0.52\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$, which, however, are strongly anisotropic. Regarding the charge transport properties, the band dispersions are large enough for bandlike transport only along crystalline directions within the herringbone plane. Except for naphthalene, the conduction bands are more dispersive than the valence bands. This indicates that the electron transport is favored compared to hole migration. The revised stable pentacene single-crystal structure exhibits the largest conduction-band dispersions among the series. Consequently the effective electron masses in pentacene are only $0.8{m}_{0}$, whereas the hole masses are in the order of $1.3{m}_{0}$. The electronic and optical gaps and thus the onset of the optical response decrease almost linearly, when going from naphthalene to pentacene.
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The Novel Materials Discovery Laboratory (NoMaD)
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Digitaler Workflow für die Prozesskette für Halbleiter-Epitaxie-Schichten mit großem Bandabstand für die Leistungselektronik.
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The Novel Materials Discovery Laboratory (NoMaD)
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The Novel Materials Discovery Laboratory (NoMaD)
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The Novel Materials Discovery Laboratory (NoMaD)
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The Novel Materials Discovery Laboratory (NoMaD)
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Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
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Digitaler Workflow für die Prozesskette für Halbleiter-Epitaxie-Schichten mit großem Bandabstand für die Leistungselektronik.
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Digitaler Workflow für die Prozesskette für Halbleiter-Epitaxie-Schichten mit großem Bandabstand für die Leistungselektronik.
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SFB 951/3: Theorie der opto-elektronischen Anregungen und Anregungsdynamik in hybriden anorganisch/organischen Grenzflächen (TP B11)
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SFB 951/3: Theorie der opto-elektronischen Anregungen und Anregungsdynamik in hybriden anorganisch/organischen Grenzflächen (TP B11)
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Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
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Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
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Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
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Interfaces in opto-electronic thin film multilayer devices
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Interfaces in opto-electronic thin film multilayer devices
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Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
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Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
other
Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
university
Leibniz WissenschaftsCampus: Growth and Fundamentals of Oxides for Electronic Applications (GraFOx): Teilprojekt Masselink
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The Novel Materials Discovery Laboratory (NoMaD)
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Digitaler Workflow für die Prozesskette für Halbleiter-Epitaxie-Schichten mit großem Bandabstand für die Leistungselektronik.
university
Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
company
Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
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Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
company
Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
company
Interfaces in opto-electronic thin film multilayer devices
university
SFB 951/3: Theorie der opto-elektronischen Anregungen und Anregungsdynamik in hybriden anorganisch/organischen Grenzflächen (TP B11)
university
SPP 2196/1: Transport von optischen Anregungen in niederdimensionalen Halogenid-Perowskiten: Coulomb-Effekte und Strukturdynamik
university
Interfaces in opto-electronic thin film multilayer devices
university
SPP 2196/1: Transport von optischen Anregungen in niederdimensionalen Halogenid-Perowskiten: Coulomb-Effekte und Strukturdynamik
university
The Novel Materials Discovery Laboratory (NoMaD)
university
Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
university
Interfaces in opto-electronic thin film multilayer devices
university
The Novel Materials Discovery Laboratory (NoMaD)
university
Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
university
SPP 2196/1: Transport von optischen Anregungen in niederdimensionalen Halogenid-Perowskiten: Coulomb-Effekte und Strukturdynamik
university
SFB 951/3: Theorie der opto-elektronischen Anregungen und Anregungsdynamik in hybriden anorganisch/organischen Grenzflächen (TP B11)
university
Interfaces in opto-electronic thin film multilayer devices
university
Interfaces in opto-electronic thin film multilayer devices
university
Interfaces in opto-electronic thin film multilayer devices
university
Stammdaten
Identität, Organisation und Kontakt aus HU-FIS.
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- Prof. Dr. Dr. h.c. Claudia Draxl
- Titel
- Prof. Dr. Dr. h.c.
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- Zentralinstitut Center for the Science of Materials Berlin
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- +49 30 2093-66363
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- 26.4.2026, 01:04:01