Article
Chemistry, Physical
Sajal Kumar Giri, George C. Schatz
Summary: This study reports the manipulation of electronic excitations using the unique temporal and spectral features of pulsed entangled photons. A comprehensive optimization protocol based on Bayesian optimization is developed to selectively excite electronic states. The results show that entangled light significantly enhances two-photon absorption probability and enables selective excitation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Wanlin Cai, Cheng Zhong, De-Yin Wu
Summary: To improve the visual quality and develop high-resolution displays, organic light-emitting diodes (OLEDs) with high color purity have gained attention. The color purity of OLEDs is determined by the vibronic coupling of emitters between the ground and emitting states. This study conducted theoretical analyses of the reorganization energy of B, O-doped polycyclic aromatic compounds with multi-resonance thermally activated delayed fluorescence (MR-TADF) to understand the variations in color purity.
MATERIALS CHEMISTRY FRONTIERS
(2023)
Article
Physics, Nuclear
Pierre Nzabahimana, Thomas Redpath, Thomas Baumann, Pawel Danielewicz, Pablo Giuliani, Paul Gueye
Summary: The Richardson-Lucy algorithm was applied to experimental nuclear physics data to extract information about the shell structure of particle-unbound systems from the measured decay energy spectrum. A deep neural network (DNN) classifier was also developed to identify resonance states from the decay energy spectrum. Both methods were tested on simulated data and experimental measurements, and the results were found to be consistent. The raw decay energy spectrum of 26O was shown to exhibit three peaks at approximately 0.15 MeV, 1.50 MeV, and 5.00 MeV.
Article
Physics, Multidisciplinary
Patrick Kretz, Kay Waltar, Yan Geng, Christian Metzger, Martin Graus, Achim Schoell, Friedrich Reinert, Shi-Xia Liu, Silvio Decurtins, Matthias Hengsberger, Juerg Osterwalder, Luca Castiglioni
Summary: The study investigates the electronic properties and adsorption geometries of the molecular charge-transfer-complex tetrathiafulvalene-dipyrazine on Ag(110) using a combination of angle-resolved photoemission and electron diffraction, supported by DFT-based simulations. The findings suggest a low interaction between the substrate and the molecule, resulting in minimal changes in the molecular geometry upon adsorption, as compared to the free gas phase molecule. Additionally, the molecular adsorption is aligned with the Ag rows in the first layer, while slight rotation occurs in the second layer.
NEW JOURNAL OF PHYSICS
(2021)
Article
Astronomy & Astrophysics
S. A. Krasnokutski, K-J Chuang, C. Jaeger, N. Ueberschaar, Th Henning
Summary: Using common interstellar chemical species (CO, C and NH3), the authors demonstrate experimentally the synthesis of peptides on a solid surface under interstellar conditions. The formation route circumvents the creation of amino acids in the pathway towards proteins.
Article
Chemistry, Physical
Osamu Endo, Fumihiko Matsui, Satoshi Kera, Wang-Jae Chun, Masashi Nakamura, Kenta Amemiya, Hiroyuki Ozaki
Summary: The geometric and electronic structures of perylene monolayers on gold single-crystal surfaces and the impact of Br doping were investigated. The study found that perylene molecules adsorbed on the Au(110)(1 x 2) surface form a monolayer with a specific orientation, while on the Au(111) surface, parallel molecular planes are observed. Additionally, the study found that doped Br can penetrate the perylene monolayer and cause a significant change in molecular orientation. Cationic perylene exhibits resonance with the singly unoccupied molecular orbital (SUMO) in the C K NEXAFS spectra.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Condensed Matter
Thomas Bone, Andreas Windischbacher, Lukas Scheucher, Francesco Presel, Paul Schnabl, Marie S. Wagner, Holger F. Bettinger, Heiko Peisert, Thomas Chasse, Peter Puschnig, Michael G. Ramsey, Martin Sterrer, Georg Koller
Summary: The adsorption of heptacene on Cu(110) and Cu(110)-(2 x 1)-O was studied to investigate the influence of surface passivation on the molecular geometry and electronic states. It was found that charge transfer into the molecules on the oxygen-modified Cu surface was completely suppressed, leading to uncharged and tilted molecules aligned along the Cu-O rows.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Christoph Emeis, Sanjoy Kr Mahatha, Sebastian Rohlf, Kai Rossnagel, Fabio Caruso
Summary: This study combines ab initio calculations and ARPES to investigate the electron-plasmon interaction in highly doped semiconducting 1T-HfS2. Experimental results reveal the emergence of satellite spectral features near quasiparticle excitations, indicating coupling to bosonic excitations. First-principles calculations demonstrate that these features can be attributed to electronic coupling to carrier plasmons. Additionally, reduced screening at the surface enhances the electron-plasmon interaction and leads to the formation of plasmonic polarons.
Article
Astronomy & Astrophysics
Eleonora Bianchi, Ana Lopez-Sepulcre, Cecilia Ceccarelli, Claudio Codella, Linda Podio, Mathilde Bouvier, Joan Enrique-Romero
Summary: ALMA high-angular-resolution observations of the Class I binary system SVS13-A reveal the presence of various interstellar complex organic molecules. A non-LTE analysis of methanol lines provides insights into the gas properties of two hot corinos at different velocities within the system. Chemical segregation between different species is supported by the obtained data, indicating an onion-like structure of the hot corinos driven by different binding energies.
ASTROPHYSICAL JOURNAL LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Tatiana Nemirovich, Vojtech Kostal, Jakub Copko, Tomas Martinek, Tomas Slanina, Pavel Jungwirth
Summary: Through the use of cyclic voltammetry and photoelectron spectroscopy techniques, we have successfully characterized the key intermediates and electron binding energies involved in the Birch reduction process, while also utilizing it as a case study to directly connect the two seemingly unrelated experimental techniques.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Heinz Baessler, Daniel Kroh, Franz Schauer, Vojtech Nadazdy, Anna Koehler
Summary: The study employs ER-EIS technique to investigate the DOS distributions of HOMO and LUMO states in organic semiconductors, revealing Gaussian-shaped cores with low energy tails in neat and blended films. Comparison between ER-EIS and PE/IPE spectra of P3HT suggests an overestimation of distribution width by a factor of 2-3 in the latter. Additionally, DOS width is found to increase in blends of MeLPPP and SF-PDI2 or PC(61)BM compared to neat films.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Physics, Multidisciplinary
Shin-ichi Fujimori, Ikuto Kawasaki, Yukiharu Takeda, Hiroshi Yamagami, Ai Nakamura, Yoshiya Homma, Dai Aoki
Summary: The valence state of UTe2 was investigated using core-level photoelectron spectroscopy, revealing characteristics of mixed-valence uranium compounds with a dominant contribution from the itinerant 5f(3) configuration.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
(2021)
Article
Materials Science, Multidisciplinary
James D. Gaynor, Ashley P. Fidler, Yen-Cheng Lin, Hung-Tzu Chang, Michael Zuerch, Daniel M. Neumark, Stephen R. Leone
Summary: Nonlinear wave mixing in solids with ultrafast X-rays, particularly tabletop-based attosecond noncollinear four-wave mixing spectroscopy, has been demonstrated to provide valuable insights into the electronic dynamics of materials, such as the characterization of core-excitons and their properties in NaCl. This investigation highlights the potential of tabletop attosecond FWM spectroscopies as a viable technique for time-resolved solid state measurements.
Article
Chemistry, Multidisciplinary
Z. Liu, X. Zhang
Summary: A theoretical investigation of vanadium naphthalocyanine (VONc) was performed, including the molecular, electronic structures, and vibrational spectrum. The study compared VONc with other metal naphthalocyanines and found differences in symmetry and bond lengths. VONc exhibited the smallest HOMO-LUMO gap among the studied compounds. Accurate vibrational mode assignments were obtained using calculated potential energy distribution and animated pictures. A new symbol system was adopted to improve the clarity of the assignments, and corrections were made based on experimental comparisons.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Chemistry, Physical
Jan Thogersen, Tobias Weidner, Frank Jensen
Summary: This study investigates the photolysis dynamics of lactic acid under deep ultraviolet exposure and identifies the primary products. The results indicate a high photolysis quantum yield of lactic acid, with CO2 and CH3CHOH as the main products.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
D. Scheiber, J. Svoboda, F. D. Fischer, H. J. Boehm, L. Romaner
Summary: For designing new and improved materials, it is necessary to predict the kinetics of precipitation and segregation. However, there is currently no available modeling approach that combines precipitation with ab initio segregation data. In this study, we propose a mathematical model that describes segregation and precipitation kinetics using grain boundary segregation energies obtained from ab initio simulations. The model is rigorously implemented and validated using experimental data on a Fe-Au system from literature.
Article
Materials Science, Multidisciplinary
Michael Wurmshuber, Simon Doppermann, Stefan Wurster, Severin Jakob, Mehdi Balooch, Markus Alfreider, Klemens Schmuck, Rishi Bodlos, Lorenz Romaner, Peter Hosemann, Helmut Clemens, Verena Maier-Kiener, Daniel Kiener
Summary: To improve the mechanical properties of tungsten, boron and hafnium were added to enhance the cohesion of grain boundaries. Small-scale testing techniques showed a significant improvement in the mechanical properties of tungsten after doping. Moreover, a low-temperature heat treatment of the boron-doped samples further enhanced the mechanical properties. This study provides an effective pathway for improving the mechanical properties of ultra-fine grained tungsten using grain boundary segregation engineering, enabling challenging applications in harsh environments.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
D. Scheiber, M. N. Popov, L. Romaner
Summary: It has been found that the grain boundary segregation energies of solute elements are substantially affected by the vibrational contribution, which affects solute enrichment. Additionally, the results clarify the origin of the entropy of segregation, providing a theoretical basis to supplement previous experimental discussions.
SCRIPTA MATERIALIA
(2023)
Article
Nanoscience & Nanotechnology
Le Fang, Wahib Aggoune, Wei Ren, Claudia Draxl
Summary: By including a ferroelectric layer, the characteristics of the 2DEG formed at the LaInO3/BaSnO3 interface can be controlled. We find that aligning the ferroelectric polarization towards the interface leads to an accumulation or depletion of the interfacial 2DEG. Thicker ferroelectric layers allow for higher polarization magnitude. The results can be generalized to other combinations of ferroelectric, polar, and nonpolar materials.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Materials Science, Multidisciplinary
Han Lin Mai, Xiang-Yuan Cui, Daniel Scheiber, Lorenz Romaner, Simon P. Ringer
Summary: This study investigates the segregation and co-segregation effects of phosphorus (P) and transition metal (TM) elements at grain boundaries (GBs) in steels. The findings reveal that while P alone is unlikely to cause intergranular fracture, its stronger segregation binding compared to TMs can explain its ubiquitous presence at GBs. The repulsive interactions and strong segregation binding of P deplete cohesion-enhancing solutes at general GBs and favor cohesion-lowering P-TM co-segregation combinations. These mechanisms contribute to P-induced temper embrittlement in alloyed steels and have significant implications for GB engineering.
Article
Physics, Condensed Matter
Lara Kabalan, Igor Kowalec, Santiago Rigamonti, Maria Troppenz, Claudia Draxl, C. Richard A. Catlow, Andrew J. Logsdail
Summary: Computational simulation using multiscale modelling approaches is used to explore the phase stability and phase diagram of PdZn binary alloys. The results identify the stability ranges of different phases and provide a platform for future investigations of close-packed alloy systems.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Physics, Multidisciplinary
Maria Troppenz, Santiago Rigamonti, Jorge O. Sofo, Claudia Draxl
Summary: In the pursuit of efficient thermoelectrics, achieving semiconducting behavior is challenging due to the complex interplay between electronic structure, temperature, and disorder. This study focuses on the thermoelectric clathrate Ba8Al16Si30, which exhibits a band gap in its ground state. However, a temperature-driven partial order-disorder transition effectively closes the gap, as demonstrated by a novel method that considers the effects of short-range order in complex alloys.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Rishi Bodlos, Daniel Scheiber, Juergen Spitaler, Lorenz Romaner
Summary: Cu/W composites are widely used due to their suitable thermomechanical properties. The bonding behavior of Cu/W and Cu/WTi interfaces is of economic interest, particularly regarding impurities' effects on the interface behavior. In this study, atomistic models of these interfaces were created and compared to known interfaces, with a focus on the effect of segregation on interface cohesion. Results showed that investigated impurities weaken the interface cohesion.
Article
Chemistry, Multidisciplinary
Vasileios Fotopoulos, David Mora-Fonz, Manuel Kleinbichler, Rishi Bodlos, Ernst Kozeschnik, Lorenz Romaner, Alexander L. Shluger
Summary: In this study, computational modeling was used to investigate the structures, formation energies, and migration mechanisms of vacancy clusters in fcc metals. The results showed that di-vacancies have a smaller migration barrier compared to mono-vacancies and other clusters, and this barrier is further reduced at grain boundaries. These findings are important for understanding the structural evolution and diffusion mechanisms of metal films under thermal and mechanical stress.
Article
Materials Science, Multidisciplinary
Rahulkumar Jagdishbhai Sinojiya, Priya Paulachan, Fereshteh Falah Chamasemani, Rishi Bodlos, Rene Hammer, Jakub Zalesak, Michael Reisinger, Daniel Scheiber, Jozef Keckes, Lorenz Romaner, Roland Brunner
Summary: Nanocrystalline alloy thin films with attractive properties such as high hardness, strength, and wear resistance are often plagued by large residual stresses resulting from their fabrication by deposition. In this study, the impact of minority element concentration on residual stresses in a tungsten-titanium film was investigated using experimental and modelling approaches. Micro-cantilever samples were used for local residual stress measurements, and machine learning techniques were employed for data extraction and stress prediction. The results were correlated with microstructure, elemental analysis, and atomistic modelling, revealing the significant effect of titanium enrichment on stress stored in the nanocrystalline thin film.
COMMUNICATIONS MATERIALS
(2023)
Article
Chemistry, Physical
Alexa Adamkiewicz, Miriam Raths, Monja Stettner, Marcel Theilen, Lasse Munster, Sabine Wenzel, Mark Hutter, Serguei Soubatch, Christian Kumpf, Francois C. Bocquet, Robert Wallauer, F. Stefan Tautz, Ulrich Hofer
Summary: Time-resolved photoemission orbital tomography provides a unique way to study molecular electron dynamics. By measuring the pump-induced changes in angle-resolved photoemission intensities, the unoccupied molecular states in momentum space can be characterized, and the incoherent temporal evolution of their population can be deduced. The method also allows for analysis of different excitation pathways and can distinguish between incoherent and coherent contributions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Physics, Condensed Matter
Thomas Bone, Andreas Windischbacher, Lukas Scheucher, Francesco Presel, Paul Schnabl, Marie S. Wagner, Holger F. Bettinger, Heiko Peisert, Thomas Chasse, Peter Puschnig, Michael G. Ramsey, Martin Sterrer, Georg Koller
Summary: The adsorption of heptacene on Cu(110) and Cu(110)-(2 x 1)-O was studied to investigate the influence of surface passivation on the molecular geometry and electronic states. It was found that charge transfer into the molecules on the oxygen-modified Cu surface was completely suppressed, leading to uncharged and tilted molecules aligned along the Cu-O rows.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Ignacio Gonzalez Oliva, Benedikt Maurer, Ben Alex, Sebastian Tillack, Maximilian Schebek, Claudia Draxl
Summary: Hybrid inorganic/organic systems provide new opportunities for tailoring desired features and functions by harnessing the advantages of their components. However, theoretical studies in this area are limited due to the need for sophisticated methods to describe these interfaces reliably. This perspective summarizes the performance of state-of-the-art theoretical approaches applied to hybrid materials, with a focus on optoelectronic properties. Recent achievements, challenges, and urgent needs are discussed.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
(2023)
Article
Computer Science, Software Engineering
Sebastian Mueller, Jan Arne Sparka, Martin Kuban, Claudia Draxl, Lars Grunske
Summary: The main goal of this article is to report the experience and findings of using grammar-based fuzzing on these parsers.
SOFTWARE-PRACTICE & EXPERIENCE
(2023)
Editorial Material
Multidisciplinary Sciences
Luca M. Ghiringhelli, Carsten Baldauf, Tristan Bereau, Sandor Brockhauser, Christian Carbogno, Javad Chamanara, Stefano Cozzini, Stefano Curtarolo, Claudia Draxl, Shyam Dwaraknath, Adam Fekete, James Kermode, Christoph T. Koch, Markus Kuehbach, Alvin Noe Ladines, Patrick Lambrix, Maja-Olivia Himmer, Sergey V. Levchenko, Micael Oliveira, Adam Michalchuk, Ronald E. Miller, Berk Onat, Pasquale Pavone, Giovanni Pizzi, Benjamin Regler, Gian-Marco Rignanese, Joerg Schaarschmidt, Markus Scheidgen, Astrid Schneidewind, Tatyana Sheveleva, Chuanxun Su, Denis Usvyat, Omar Valsson, Christof Woell, Matthias Scheffler
Summary: This paper presents the need for data sharing and repurposing in materials science and the importance of implementing the FAIR data principles. It focuses mainly on the FAIRification of computational materials science data and discusses the challenges related to experimental data and materials science ontologies.
