Article
Chemistry, Multidisciplinary
Daniil A. Kitchaev, Julija Vinckeviciute, Anton Van der Ven
Summary: The study presents the first consistent mechanism of nonhysteretic oxidation beyond the transition metal limit, explaining the electrochemical and structural evolution of Na2Mn3O7 and Li2IrO3 model materials. The source of anomalous nonhysteretic capacity is identified as a pi-bonded metal-d and O-p orbital network, enabled by a unique resistance to transition metal migration. Voltage, accessible capacity, and structural evolution upon oxidation are shown to be collective properties of the pi-network rather than local bonding environments.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Zhongyu Wan, Wenjun Xu, Tianyi Yang, Ruiqin Zhang
Summary: In this study, crystal structure search algorithms were used to explore the possibility of forming unique electrides in the As-Li system. It was found that under appropriate pressure, AsLi7 can exhibit superionic and plastic states, showing higher superconductivity and unusual physical phenomena compared to classical electrides. These findings contribute to the expansion of the research field on electrides.
Article
Crystallography
Nicolas Zapp, Denis Sheptyakov, Holger Kohlmann
Summary: Heteroanionic hydrides show great potential in functional materials design. By employing solid-state reactions, the cubic rare earth hydride oxides DyHO, ErHO, and LuHO were synthesized, each exhibiting unique crystal structures. Computational chemistry studies suggest that the formation of REHO compounds for smaller rare earth elements is less favorable compared to sesquioxides, requiring mild synthesis conditions for their synthesis.
Article
Chemistry, Physical
Hui Wan, Zhixiao Liu, Huiqiu Deng, Fei Gao, Wangyu Hu
Summary: Ni-based layered transition-metal oxides are advanced cathode materials used in rechargeable Na-ion batteries, but their applications are hindered by irreversible phase transitions and rapid capacity decay in high-voltage cycles. This study explores the structural phase transitions in NaxNiO2 cathode materials and their effects on performance degradation, providing insights for the development of high-performance cathodes for Na-ion batteries.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
J. Kong, S. K. Nayak, K. Co, S. Nayak, J. Wu, A. Feteira, K. A. Beyer, S. P. Alpay, A. Pramanick
Summary: The study utilized x-ray pair distribution function and density functional theory calculations to characterize the structure of cation-oxygen divacancy pairs in a Dion-Jacobson (D-J) layered perovskite, uncovering the relationship between local structural distortions and dielectric properties. The findings suggest that controlling atomic defects could potentially lead to significant control of dielectric properties in D-J layered perovskites.
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Materials Science, Ceramics
Aysegul Ozlem Cetin Karacaoglan, Murat Durandurdu
Summary: Amorphous boron oxide configurations are studied using an ab initio molecular dynamics technique. The microstructure and mechanical properties are revealed in detail. The B-coordination increases with increasing B content, while the O-coordination remains almost unchanged. Complete B12 molecules are observed after 80% B concentrations. The mechanical properties substantially increase with increasing B content, and a ductile-to-brittle transition is speculated at around 70-75% B contents.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2023)
Article
Chemistry, Multidisciplinary
Dominik Kurzydlowski, Mikhail A. Kuzovnikov, Marek Tkacz
Summary: The study shows that under high pressure conditions, the structure of tellurium trioxide TeO3 can undergo transformation, but can still maintain its original structure below 110 GPa. The discrepancy between experimental and calculated results may be related to energetic barriers.
Article
Chemistry, Physical
Pete Barnes, Yunxing Zuo, Kiev Dixon, Dewen Hou, Sungsik Lee, Zhiyuan Ma, Justin G. Connell, Hua Zhou, Changjian Deng, Kassiopeia Smith, Eric Gabriel, Yuzi Liu, Olivia O. Maryon, Paul H. Davis, Haoyu Zhu, Yingge Du, Ji Qi, Zhuoying Zhu, Chi Chen, Zihua Zhu, Yadong Zhou, Paul J. Simmonds, Ariel E. Briggs, Darin Schwartz, Shyue Ping Ong, Hui Xiong
Summary: A nanostructured rock-salt Nb2O5 electrode formed through amorphous-to-crystalline transformation during cycling with Li+ exhibits superb cycling stability and high capacity at high rates.
Article
Multidisciplinary Sciences
Fabio Novelli, Kaixuan Chen, Adrian Buchmann, Thorsten Ockelmann, Claudius Hoberg, Teresa Head-Gordon, Martina Havenith
Summary: The study investigates the photo-induced radiolysis of water using an optical-pump terahertz-probe spectroscopy setup, revealing three distinct spectral responses. These responses correspond to the initial diffuse electron, the mass rearrangement of solvent molecules, and the weakening of the solvent cage characterized by the localized electron.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Materials Science, Multidisciplinary
Feng Zhang, Qiang Li, Michael V. Glazoff, Ryan T. Ott
Summary: First-principles calculations were used to study the interfaces between Al and SiC, a commonly used strengthening agent in Al/MMC. The study found that C-terminated interfaces exhibited higher work of adhesion than Si-terminated interfaces, indicating stronger interfacial bonding. The electron localization function revealed a covalent character for the chemical bonding between Al and C, while the bonding between Al and Si was predominantly metallic. The work of adhesion for C-terminated interfaces increased with the number of dangling bonds at the interface, while the opposite trend was observed for Si-terminated interfaces. Additionally, the interface energy for Si-terminated interfaces was similar to that of C-terminated interfaces, suggesting the coexistence of both termination types in the Al/SiC system.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Vera A. Lukyanova, Vladimir V. Kuznetsov, Natalia M. Konstantinova, Andrey S. Dmitrenok, Maria P. Kosaya, Olga V. Dorofeeva, Anna I. Druzhinina
Summary: This study determined the combustion energy and standard molar enthalpy of formation of crystalline PDABH and validated the results using theoretical calculations. The enthalpy of sublimation of PDABH was estimated using descriptors of molecular electrostatic potential. The proposed MEP model, based on experimental data of similar compounds, allows prediction of the enthalpies of formation of diaziridines in the solid phase.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Vera A. Lukyanova, Vladimir V. Kuznetsov, Natalia M. Konstantinova, Andrey S. Dmitrenok, Maria P. Kosaya, Olga V. Dorofeeva, Anna I. Druzhinina
Summary: This study determined the combustion energy and standard molar enthalpy of formation of PDABH using both experimental and theoretical methods. It also predicted the enthalpy of formation of PDABH in the solid phase.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Masaki Fujikane, Shijo Nagao, Dariusz Chrobak, Toshiya Yokogawa, Roman Nowak
Summary: The research reveals that nanodeconfined GaN compressed along the M direction exhibits room-temperature plasticity, while the response along the C direction is quasi-brittle. First-principles bandgap calculations, nanomechanical tests, and ultrahigh-voltage transmission electron microscopy observations confirm the authenticity of the phenomenon. Molecular dynamics simulations demonstrate how this process occurs in C- and M-oriented GaN frustum, reflecting nanopillar crystals.
Article
Chemistry, Multidisciplinary
Alexander S. Frolov, Carolien Callaert, Maria Batuk, Joke Hadermann, Andrey A. Volykhov, Anna P. Sirotina, Matteo Amati, Luca Gregoratti, Lada Yashina
Summary: This study investigates the reaction between the GeTe (111) surface with molecular oxygen, focusing on crystals with sole inversion domains. The reaction kinetics and structure of the oxide layer are evaluated, revealing nanoscale phase separation of GeO2 and Te, which is unusual for semiconductors.
Article
Materials Science, Coatings & Films
Ali Mahmoodinezhad, Christoph Janowitz, Franziska Naumann, Paul Plate, Hassan Gargouri, Karsten Henkel, Dieter Schmeisser, Jan Ingo Flege
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2020)
Article
Physics, Condensed Matter
Stefan Foerster, Sebastian Schenk, Eva Maria Zollner, Oliver Krahn, Cheng-Tien Chiang, Florian O. Schumann, Alireza Bayat, Karl-Michael Schindler, Martin Trautmann, Rene Hammer, Klaus Meinel, Waheed A. Adeagbo, Wolfram Hergert, Jan Ingo Flege, Jens Falta, Martin Ellguth, Christian Tusche, Marc DeBoissieu, Matthias Muntwiler, Thomas Greber, Wolf Widdra
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2020)
Article
Physics, Multidisciplinary
D. Yu Usachov, I. A. Nechaev, G. Poelchen, M. Guettler, E. E. Krasovskii, S. Schulz, A. Generalov, K. Kliemt, A. Kraiker, C. Krellner, K. Kummer, S. Danzenbaecher, C. Laubschat, A. P. Weber, J. Sanchez-Barriga, E. Chulkov, A. F. Santander-Syro, T. Imai, K. Miyamoto, T. Okuda, D. V. Vyalikh
PHYSICAL REVIEW LETTERS
(2020)
Editorial Material
Physics, Multidisciplinary
E. E. Krasovskii, R. O. Kuzian
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Eugene Krasovskii
Summary: Angle-resolved photoemission from monolayer and bilayer graphene is studied based on an ab initio one-step theory, showing a strong enhancement of emission intensity around scattering resonances. The effect of photoelectron scattering by the underlying substrate on the polarization dependence of the photocurrent is discussed. Experimental observations of the emission intensity are well reproduced within the dipole approximation.
Article
Chemistry, Multidisciplinary
Eugene Krasovskii
Summary: This study investigates the diffraction of photoelectrons emitted from the core 1s and valence band of monolayer and bilayer graphene based on the one-step theory of photoemission. The energy-dependent angular distribution of the photoelectrons is compared to simulated electron reflection patterns of low-energy electron diffraction experiments. The results demonstrate the observable constant energy contours and the well-reproduced experimental shape of photoelectron diffraction, including the scattering resonances and the effect of subsurface layer scattering in bilayer graphene. The study also reveals that photoemission and low-energy electron diffraction patterns provide essentially the same information about the long-range order and can be equally suitable for diffraction analysis.
Article
Chemistry, Analytical
Ewa Mankowska, Michal Mazur, Jaroslaw Domaradzki, Piotr Mazur, Malgorzata Kot, Jan Ingo Flege
Summary: Hydrogen is a clean energy source, but safety concerns arise due to its explosive nature at high concentrations. To meet the need for reliable monitoring systems, this study investigated mixed copper-titanium oxide thin films as hydrogen sensing materials. The films showed a sensor response to hydrogen at a low operating temperature without additional catalysts. The best response and sensitivity were found in films with similar atomic concentrations of copper and titanium.
Article
Chemistry, Physical
Jana Richter, Fabian Rachow, Johannes Israel, Norbert Roth, Evgenia Charlafti, Vivien Guenther, Jan Ingo Flege, Fabian Mauss
Summary: In this study, a reliable kinetic reaction mechanism was revised to accurately reproduce the detailed reaction paths of steam reforming of methane over a Ni/Al2O3 catalyst. A steady-state fixed-bed reactor experiment and a 1D reactor catalyst model were used to achieve this. The unique feature of this experiment was the ability to measure the axially resolved temperature profile of the catalyst bed, which provided visibility into the reaction kinetics inside the reactor. The revised mechanism was validated by simulating a monolith experiment, and it accurately predicted the experimental outcomes for various conditions.
Article
Materials Science, Multidisciplinary
I. A. Nechaev, E. E. Krasovskii
Summary: This study presents an ab initio relativistic k . p theory on the impact of magnetic exchange fields on the band structure of bulk crystals and thin films of three-dimensional layered topological insulators. It reveals unconventional scenarios and responses to magnetization, depending on the spin and angular momentum of valence and conduction states. By constructing a minimal four-band third-order k . p model, the study analyzes the field-induced band structure and identifies Weyl nodes, showing how different scenarios can affect the topological properties of the modified band structure.
Article
Materials Science, Multidisciplinary
E. E. Krasovskii
Article
Materials Science, Multidisciplinary
I. A. Nechaev, E. E. Krasovskii
Article
Engineering, Electrical & Electronic
Franziska Naumann, Johanna Reck, Hassan Gargouri, Bernd Gruska, Adrian Bluemich, Ali Mahmoodinezhad, Christoph Janowitz, Karsten Henkel, Jan Ingo Flege
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B
(2020)
Article
Materials Science, Multidisciplinary
R. O. Kuzian, E. E. Krasovskii
Article
Materials Science, Multidisciplinary
Miguel Angel Gomez-Alvarez, Carlos Morales, Javier Mendez, Adolfo del Campo, Fernando J. Urbanos, Aaron Diaz, Luis Resendiz, Jan Ingo Flege, Daniel Granados, Leonardo Soriano
C-JOURNAL OF CARBON RESEARCH
(2020)
Article
Materials Science, Multidisciplinary
I. A. Nechaev, E. E. Krasovskii
