Prof. Dr. Dr. h.c. Claudia Draxl

Profil

• 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

• Greatcell Solar Italia s.r.l.

  KPT

  8 Treffer85.0%
  • Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
    K

    85.0%

• Solaveni GmbH

  KPT

  8 Treffer85.0%
  • Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
    K

    85.0%

• DePro Control GmbH

  KPT

  8 Treffer85.0%
  • Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
    K

    85.0%

• Barcelona Supercomputing Center - Centro Nacional de Supercomputation

  KPT

  58 Treffer85.0%
  • EU: Context Sensitive Multisensory Object Recognition (HBP)
    K

    85.0%
  • The Novel Materials Discovery Laboratory (NoMaD)
    K

    85.0%

• CSC-Tieteen Tietotekniikan Keskus Oy

  KPT

  20 Treffer85.0%
  • The Novel Materials Discovery Laboratory (NoMaD)
    K

    85.0%

• Sunplugged - Solare Energiesysteme GmbH

  KPT

  8 Treffer85.0%
  • Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
    K

    85.0%

• AIXTRON SE

  KPT

  61 Treffer85.0%
  • Digitaler Workflow für die Prozesskette für Halbleiter-Epitaxie-Schichten mit großem Bandabstand für die Leistungselektronik.
    K

    85.0%

• InnovationLab GmbH

  KPT

  126 Treffer85.0%
  • Interfaces in opto-electronic thin film multilayer devices
    K

    85.0%

• Semilab Semiconductor Physics Laboratory Co. Ltd.

  KPT

  8 Treffer85.0%
  • Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)
    K

    85.0%

• Pintail LTD

  KPT

  22 Treffer85.0%
  • The Novel Materials Discovery Laboratory (NoMaD)
    K

    85.0%

• Linear optical properties of solids within the full-potential linearized augmented planewave method

  2006

  Computer Physics Communications · 1709 Zitationen · DOI

• Reproducibility in density functional theory calculations of solids

  2016

  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.

• Big Data of Materials Science: Critical Role of the Descriptor

  2015

  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.

• Transport coefficients from first-principles calculations

  2003

  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.

• Band-structure topologies of graphene: Spin-orbit coupling effects from first principles

  2009

  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.

• Optical Constants and Inelastic Electron-Scattering Data for 17 Elemental Metals

  2009

  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.

• ElaStic: A tool for calculating second-order elastic constants from first principles

  2013

  Computer Physics Communications · 518 Zitationen · DOI

• exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

  2014

  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.

• Carbon nitride supported Fe2 cluster catalysts with superior performance for alkene epoxidation

  2018

  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.

• Confined Pyrolysis within Metal–Organic Frameworks To Form Uniform Ru₃ Clusters for Efficient Oxidation of Alcohols

  2017

  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 Ru₃(CO)₁₂ was separated as a precursor by suitable molecular-scale cages of zeolitic imidazolate frameworks (ZIFs). After thermal treatment under confinement in the cages, uniform Ru₃ clusters stabilized by nitrogen species (Ru₃/CN) were obtained. Importantly, we found that Ru₃/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 Ru₃/CN (4320 h^-1) is about 23 times higher than that of small-sized (ca. 2.5 nm) Ru particles (TOF = 184 h^-1). This striking difference is attributed to a disparity in the interaction between Ru species and adsorbed reactants.

• The NOMAD laboratory: from data sharing to artificial intelligence

  2019

  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.

• Reconstruction of Molecular Orbital Densities from Photoemission Data

  2009

  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.

• Effect of Rhenium on the Dislocation Core Structure in Tungsten

  2010

  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.

• Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

  2010

  MRS Bulletin · 285 Zitationen · DOI

• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

  2022

  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.

• Charge distribution and electric-field gradients in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">YBa</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>7</mml:mn><mml:mi mathvariant="normal">−</mml:mi><mml:mi mathvariant="italic">x</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>

  1990

  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.

• First-principles studies of the structural and optical properties of crystalline poly(<i>para</i>-phenylene)

  1995

  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.

• FAIR data enabling new horizons for materials research

  2022

  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.

• Second-Harmonic Optical Response from First Principles

  2004

  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.

• Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

  2009

  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.

• Characterization of Step-Edge Barriers in Organic Thin-Film Growth

  2008

  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.

• Roadmap on organic–inorganic hybrid perovskite semiconductors and devices

  2021

  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.

• Roadmap on Machine learning in electronic structure

  2022

  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.

• Intra- and Intermolecular Band Dispersion in an Organic Crystal

  2007

  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.

• Electronic properties of oligoacenes from first principles

  2005

  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.

• Aalto Universität

  The Novel Materials Discovery Laboratory (NoMaD)

  university

• AIXTRON SE

  Digitaler Workflow für die Prozesskette für Halbleiter-Epitaxie-Schichten mit großem Bandabstand für die Leistungselektronik.

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• Barcelona Supercomputing Center - Centro Nacional de Supercomputation

  The Novel Materials Discovery Laboratory (NoMaD)

  other

• Bayerische Akademie der Wissenschaften

  The Novel Materials Discovery Laboratory (NoMaD)

  other

• CSC-Tieteen Tietotekniikan Keskus Oy

  The Novel Materials Discovery Laboratory (NoMaD)

  other

• Danmarks Tekniske Universitet

  The Novel Materials Discovery Laboratory (NoMaD)

  university

• DePro Control GmbH

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

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• Ferdinand-Braun-Institut, Leibniz-Institut für Höchstfrequenztechnik, Berlin-Adlershof

  Digitaler Workflow für die Prozesskette für Halbleiter-Epitaxie-Schichten mit großem Bandabstand für die Leistungselektronik.

  other

• Forschungsverbund Berlin e.V.

  Digitaler Workflow für die Prozesskette für Halbleiter-Epitaxie-Schichten mit großem Bandabstand für die Leistungselektronik.

  other

• Freie Universität Berlin

  SFB 951/3: Theorie der opto-elektronischen Anregungen und Anregungsdynamik in hybriden anorganisch/organischen Grenzflächen (TP B11)

  university

• Fritz-Haber-Institut der Max-Planck-Gesellschaft

  SFB 951/3: Theorie der opto-elektronischen Anregungen und Anregungsdynamik in hybriden anorganisch/organischen Grenzflächen (TP B11)

  other

• Greatcell Solar Italia s.r.l.

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  other

• Helmholtz-Zentrum Berlin für Materialien und Energie

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  other

• Hochschule für Technik und Wirtschaft Berlin

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  other

• Imperial College of Science, Technology and Medicine

  Interfaces in opto-electronic thin film multilayer devices

  university

• InnovationLab GmbH

  Interfaces in opto-electronic thin film multilayer devices

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• King's College London

  The Novel Materials Discovery Laboratory (NoMaD)

  university

• Korea Institute of Energy Research

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  research_institute

• Max-Planck-Institut für Nachhaltige Materialien

  Digitaler Workflow für die Prozesskette für Halbleiter-Epitaxie-Schichten mit großem Bandabstand für die Leistungselektronik.

  other

• Niederländische Organisation für Angewandte Naturwissenschaftliche Forschung

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  other

• Oxford Brookes University

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  university

• Paul-Drude-Institut für Festkörperelektronik, Berlin

  Leibniz WissenschaftsCampus: Growth and Fundamentals of Oxides for Electronic Applications (GraFOx): Teilprojekt Masselink

  other

• Pintail LTD

  The Novel Materials Discovery Laboratory (NoMaD)

  company

• Rheinisch-Westfälische Technische Hochschule Aachen

  Digitaler Workflow für die Prozesskette für Halbleiter-Epitaxie-Schichten mit großem Bandabstand für die Leistungselektronik.

  university

• Semilab Semiconductor Physics Laboratory Co. Ltd.

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  company

• Solaronix SA

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  other

• Solaveni GmbH

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  company

• Sunplugged - Solare Energiesysteme GmbH

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  company

• Technion – Israel Institute of Technology

  Interfaces in opto-electronic thin film multilayer devices

  university

• Technische Universität Berlin

  SFB 951/3: Theorie der opto-elektronischen Anregungen und Anregungsdynamik in hybriden anorganisch/organischen Grenzflächen (TP B11)

  university

• Technische Universität Dresden

  SPP 2196/1: Transport von optischen Anregungen in niederdimensionalen Halogenid-Perowskiten: Coulomb-Effekte und Strukturdynamik

  university

• Technische Universität Eindhoven

  Interfaces in opto-electronic thin film multilayer devices

  university

• Technische Universität München

  SPP 2196/1: Transport von optischen Anregungen in niederdimensionalen Halogenid-Perowskiten: Coulomb-Effekte und Strukturdynamik

  university

• The Chancellor, Masters and Scholars of the University of Oxford

  The Novel Materials Discovery Laboratory (NoMaD)

  university

• Universidad degli Studi di Roma Tor Vergata

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  university

• Universität Bayreuth

  Interfaces in opto-electronic thin film multilayer devices

  university

• Universitat de Barcelona

  The Novel Materials Discovery Laboratory (NoMaD)

  university

• Universität Innsbruck

  Scaleable High-Power Output and Low Cost Made-to-Measure Tandem Solar Modules Enabling Specialised PV Applications (SolMates)

  university

• Universität Oxford

  SPP 2196/1: Transport von optischen Anregungen in niederdimensionalen Halogenid-Perowskiten: Coulomb-Effekte und Strukturdynamik

  university

• Universität Potsdam

  SFB 951/3: Theorie der opto-elektronischen Anregungen und Anregungsdynamik in hybriden anorganisch/organischen Grenzflächen (TP B11)

  university

• Universität Valencia

  Interfaces in opto-electronic thin film multilayer devices

  university

• Universität Zypern

  Interfaces in opto-electronic thin film multilayer devices

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• Université de Fribourg / Universität Freiburg (Schweiz)

  Interfaces in opto-electronic thin film multilayer devices

  university

Name

Prof. Dr. Dr. h.c. Claudia Draxl

Titel

Prof. Dr. Dr. h.c.

Fakultät

Zentralinstitut Center for the Science of Materials Berlin

Telefon

+49 30 2093-66363

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