Article
Computer Science, Interdisciplinary Applications
V. Gonzalez-Ruiz, J. P. Garcia-Ortiz, M. R. Fernandez-Fernandez, J. J. Fernandez
Summary: In this study, an Optical Flow (OF)-driven interpolation strategy was developed to address the significant changes between consecutive images in FIB-SEM stacks. The approach compensated for variations by aligning the spatial regions of the biological structures using OF, resulting in sharp interpolated images. The OF-driven interpolation outperformed classical interpolation methods and produced isotropic resolution in anisotropic data.
COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE
(2022)
Article
Materials Science, Ceramics
Krishna Auromun, Truptimayee Acharya, R. N. P. Choudhary
Summary: This paper mainly focuses on the effect of Zr/Sn substitution on the structural, dielectric, and electrical characteristics of pure BaTiO3. The addition of Zr4+ and Sn4+ at the Ti-site of BaTiO3 creates a compositional disordered state, which is necessary for the development of relaxor ferroelectrics. The dielectric characteristics of Ba(ZrTi)O-3 and Ba(SrTi)O-3 deviate from traditional Curie Weiss law and show a more diffused phase transition compared to BaTiO3. Impedance spectra analysis reveals asymmetry and broadening of the dielectric/impedance dispersion curves, non-Debye relaxation, and contributions from the grain and grain boundaries. Zr and Sn addition increases impedance and energy storage while decreasing conductivity, leakage current, and energy loss.
CERAMICS INTERNATIONAL
(2022)
Article
Chemistry, Physical
Bofeng Xue, Jinghao Wang, Guoquan Gao, Xueqiang Zhang, Tong Zhu
Summary: This study investigates the formation and dynamics of small polarons in MXenes using ultrafast spectroscopy. Efficient formation of small polarons is observed under transversal surface plasmon (SP) and interband transition (IBT) excitation, while it is less efficient under longitudinal SP excitation. Additionally, heat flows both vertically and laterally under transversal SP and IBT excitation, and predominantly laterally under longitudinal SP excitation during the thermal migration stage. These findings provide critical insights into polaron dynamics in MXenes and have important implications for the development of MXene-based devices.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Engineering, Ocean
J. Tausia, S. Delaux, P. Camus, A. Rueda, F. Mendez, K. R. Bryan, J. Perez, C. G. R. Costa, R. Zyngfogel, A. Cofino
Summary: This study investigates the use of data driven methods to reconstruct daily storm surge maximum levels along the entire coast of New Zealand. The results show that the best atmospheric predictor and statistical model exhibit good performance, with an average Pearson correlation coefficient of 0.88 and a root mean squared error metric of 4.3 cm. The study highlights the suitability of data driven models for simulating storm surge maximum levels.
APPLIED OCEAN RESEARCH
(2023)
Article
Physics, Applied
Charles Fletcher, Michael P. Moody, Claudia Fleischmann, Masoud Dialameh, Clement Porret, Brian Geiser, Daniel Haley
Summary: The authors proposed a new reconstruction protocol in atom probe tomography to correct image distortions for multiphase materials. By applying this new algorithm to experimental semiconductor multilayer systems and fin field-effect transistor devices, a significant reduction in multiphase image distortions was demonstrated. The method could also be used for testing and validating new developments in field evaporation theory by quantitatively comparing model predictions with experimental results.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Meng Li, Matthew T. Curnan, Wissam A. Saidi, Judith C. Yang
Summary: Understanding the influence of defects on oxidation is crucial for the applications of nano-oxides in catalysis, electronics, and corrosion. This study investigates the uneven surface oxidation induced by surface steps on copper materials using atomic-scale in situ environmental transmission electron microscopy experiments. The results provide mechanistic explanations for the observed formation site preferences, which vary with surface orientation and oxygen concentration, based on Ehrlich-Schwobel barrier differences for oxygen diffusion on stepped surfaces.
Article
Computer Science, Software Engineering
Hua Wang, Yifan He, Zheng Wang, Guanfeng Li, Yanqiu Xiao, Mingliang Xu
Summary: In this paper, a 3D online traffic reconstruction method driven by video data and virtual traffic simulations is proposed. The method consists of two steps: data preprocessing and trajectory reconstructions. The experimental results demonstrate that the method can provide realistic and smooth traffic reconstructions.
COMPUTERS & GRAPHICS-UK
(2022)
Article
Engineering, Multidisciplinary
Riley M. Whebell, Timothy J. Moroney, Ian W. Turner, Ravindra Pethiyagoda, Scott W. McCue
Summary: This paper presents a method for implicit surface reconstruction targeting thin surfaces, such as plant leaves, which can effectively reconstruct orientable surfaces through methods like approximate interpolation and partition of unity. This method can interpolate an N-point dataset in O(N) operations and is suitable for thin surfaces like plant leaves.
APPLIED MATHEMATICAL MODELLING
(2021)
Article
Engineering, Electrical & Electronic
Edgar Daniel Sanchez Ovalle, Edgar Martinez-Guerra, Noboru Takeuchi, Rodrigo Ponce-Perez
Summary: Using first-principles calculations and thermodynamics criteria, we explored the structural and electronic properties of the AlP(001) surface with 18 different surface reconstructions. Our results identified five stable surface reconstructions, exhibiting semiconductor behavior except for the (2 x 2) P-dimer surface, which showed metallic behavior. The electron localization function profiles demonstrated the covalent nature of the Al-P and P-P bonds, while the Al-Al interaction was metallic. This study provides insights into possible surface reconstructions in AlP compounds and their potential applications in developing diluted magnetic semiconductors.
ACS APPLIED ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Physical
Kiyoto Nakamura, Yoshitaka Tanimura
Summary: The optical response of a charge-transfer complex in a condensed phase under an external laser field was investigated. The model included Coulomb interaction and optical vibrational mode described by the Holstein-Hubbard (HH) model. By introducing thermal effects and reducing the degrees of freedom of the heat baths, numerically exact hierarchical equations of motion for the reduced density matrix of the HH system were derived, showing that the system-bath coupling strength increases with the number of sites.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Guanqun Feng, Peng Zeng, Xiaochun Liu, Yifeng Zhang, Yixiao Wang, Qinghong Zhang, Shuyuan Liu, Mingzhen Liu
Summary: The mobility of charge carriers in perovskites is affected by temperature, especially at low temperatures due to the interfacial strain between the film and its substrate. This study provides a more realistic model for temperature-dependent carrier dynamics in perovskites, taking into account both interfacial strain and intrinsic optoelectronic properties. The findings highlight the importance of considering the substrate in temperature-related applications of perovskites, as the interfacial strain can significantly affect carrier mobility.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Navathej Preetha Genesh, Daling Cui, Dominik Dettmann, Oliver MacLean, Tarnjit Kaur Johal, Andrey V. Lunchev, Andrew C. Grimsdale, Federico Rosei
Summary: The precise control of molecular self-assembly on surfaces provides opportunities for complex nanostructure creation. Selective patterning using molecular interactions at the solid-liquid interface was observed in the self-assembly of 1,3,5-tris(4-methoxyphenyl)benzene (TMPB) molecules on the Au(111) surface. Resulting from higher adsorption energy, TMPB molecules preferred to assemble in the face-centered cubic (FCC) regions of Au(111). The coverage of TMPB molecules increased with solution concentration, leading to a full monolayer, and induced the lifting of the herringbone reconstruction at higher concentrations.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Fulu Zheng, Yuejun Shen, Kewei Sun, Yang Zhao
Summary: This study investigates multiple photon-assisted Landau-Zener transitions in a hybrid circuit quantum electrodynamics device, showing interfering and independent LZ transitions as well as adiabatic and nonadiabatic transitions. The common phonon mode allows for more available states to facilitate LZ transitions, and driving fields can be used to manipulate qubit states to generate square-wave patterns.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Neha Luhakhra, Sanjiv Kumar Tiwari
Summary: Organic-inorganic hetero-junction based catalysts with efficient charge separation ability for superior photocatalytic activity have been developed by chemical methods. The TiO2/PPy hetero-junction composite exhibits enhanced efficiency for the degradation of the toxic organic dye methylene blue (MB) through charge transfer route. Polaron and bipolaron in PPy and TiO2/PPy composite give rise to broad curves in UV-Vis spectra. The de-localized polaron was further detected by electron spin resonance (ESR), and the effect of polaron-bipolaron on the structure of PPy and TiO2/PPy composite was explored by Raman spectroscopy. X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS) investigated the oxidation state of different species and electronic structures below the Fermi level, providing molecular orbitals insight and charge transfer state across the heterojunction TiO2/PPy composite. The energy positions for TiO2 and PPy confirm the hetero-junction in the composite.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Engineering, Biomedical
Yifeng Ni, Dong Zhang, Shuguang Wang, Jingfeng Yuan, Lingbin Che, Dongyong Sha, Md Fauzul Kabir, Si Yu Zheng, Jun Tan, Jintao Yang
Summary: Bacteria in the external environment invading wounds and colonizing wound surfaces can hinder wound healing and pose a threat to human health. The development of intelligent antibacterial surfaces has significant social and economic importance. This study presents a simple method of creating switchable antibacterial surfaces through ionic interaction-driven activation, with applications in cotton fabrics that promote wound healing and tissue repair.
ACTA BIOMATERIALIA
(2022)
Article
Physics, Multidisciplinary
Bongjae Kim, Sergii Khmelevskyi, Cesare Franchini, I. I. Mazin
Summary: In this study, the counterintuitive appearance of an ordered magnetic state in uniaxially strained Sr2RuO4 beyond the Lifshitz transition is explained using first-principles density-functional calculations and Moriya's self-consistent renormalization theory. It is found that strain weakens the quantum spin fluctuations, which destroy the static order, more strongly than the tendency to magnetism. The different rate of decrease of the spin fluctuations versus magnetic stabilization energy promotes the onset of a static magnetic order beyond a critical strain.
PHYSICAL REVIEW LETTERS
(2023)
Article
Multidisciplinary Sciences
Giada Franceschi, Pavel Kocan, Andrea Conti, Sebastian Brandstetter, Jan Balajka, Igor Sokolovic, Markus Valtiner, Florian Mittendorfer, Michael Schmid, Martin Setvin, Ulrike Diebold
Summary: This study presents atomic force microscopy images to investigate the distribution of K+ ions on the cleaved mica surface under ultra-high vacuum conditions. The data reveal the presence of short-range ordering and provide insights into the distribution of subsurface Al3+ ions.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Zeynep Ergoenenc Yavas, Duygu Cevher, Hasan Tore Silis, Ali Cirpan, Oguz Gulseren, Cesare Franchini
Summary: We conducted an experimental and first-principles study to investigate the changes in electrical conductivity properties of polyaniline Emeraldine Salt (ES) form synthesized using two different methods. The ES powders obtained through interfacial synthesis (PANI-I) exhibited higher electrical conductivity compared to the powders obtained through conventional synthesis (PANI-C). The study suggests that PANI-I differs from PANI-C in terms of its localized defect state, which significantly affects its intrinsic conductivity. Additionally, the study compared the bond lengths, dihedral angles, and relative stabilities of different states of the polymer and found that the ES Bipolaron state (ESB) and Polaron state (ESP) may coexist, and increasing the length of the polymer chain does not influence the relative stability between ESB and ESP defect states.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Florian Kraushofer, Matthias Meier, Zdenek Jakub, Johanna Huetner, Jan Balajka, Jan Hulva, Michael Schmid, Cesare Franchini, Ulrike Diebold, Gareth S. Parkinson
Summary: This study investigates the (111) facet of magnetite (Fe3O4) and reveals three new surface structures that are more favorable under reducing conditions. The new structures change the coordination of iron atoms to a tetrahedral configuration. Atomically-resolved microscopy confirms the presence of tetrahedral iron atoms capped by 3-fold coordinated oxygen atoms. This discovery explains the inert nature of the reduced patches.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Physics, Multidisciplinary
Peitao Liu, Jiantao Wang, Noah Avargues, Carla Verdi, Andreas Singraber, Ferenc Karsai, Xing-Qiu Chen, Georg Kresse
Summary: In this study, a machine-learned force field (MLFF) with near random phase approximation (RPA) accuracy is developed for the prediction of coverage-dependent CO adsorption on the Rh(111) surface. The MLFF is trained through an efficient on-the-fly active learning procedure and a Delta-machine learning approach. The results show that the RPA-derived MLFF can accurately predict the surface energy, adsorption site preference, and adsorption energies of CO on Rh(111) at different coverages, which are in good agreement with experiments. Additionally, the coverage-dependent ground-state adsorption patterns and adsorption saturation coverage are identified.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Carla Verdi, Luigi Ranalli, Cesare Franchini, Georg Kresse
Summary: We propose a method to accurately calculate temperature-dependent quantum and anharmonic effects by combining machine-learned potentials and the stochastic self-consistent harmonic approximation. The approach is applied to study the cubic to tetragonal transition in strontium titanate and reveals that anharmonic quantum fluctuations stabilize the paraelectric phase. Additionally, we find that a higher-level treatment of electronic correlation effects using the random phase approximation is necessary for a quantitative understanding of the quantum paraelectric behavior. This approach enables detailed investigations of emergent properties in strongly anharmonic materials beyond density-functional theory.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Quantum Science & Technology
Luigi Ranalli, Carla Verdi, Lorenzo Monacelli, Georg Kresse, Matteo Calandra, Cesare Franchini
Summary: This study combines density functional theory calculations with a machine-learned force field method to investigate the quantum paraelectric state in the quantum ferroelectric material KTaO3. The results demonstrate the importance of including anharmonic terms to stabilize the spurious imaginary ferroelectric phonon predicted by DFT in the harmonic approximation, in agreement with experiments. This work proposes a robust computational workflow capable of accounting for collective behaviors involving different degrees of freedom and occurring at large time/length scales, paving the way for precise modeling and control of quantum effects in materials.
ADVANCED QUANTUM TECHNOLOGIES
(2023)
Correction
Chemistry, Analytical
Michael Schmid, David Rath, Ulrike Diebold
ACS MEASUREMENT SCIENCE AU
(2023)
Article
Chemistry, Physical
Amir Taheridehkordi, Martin Schlipf, Zoran Sukurma, Moritz Humer, Andreas Grueneis, Georg Kresse
Summary: We implement the phaseless auxiliary field quantum Monte Carlo method using the plane-wave based projector augmented wave method and explore its accuracy and feasibility in solid-state applications. Compression of the two-body Hamiltonian using singular value decomposition reduces the computational cost. Consistent correlation energies obtained from both primitive-cell sampling and supercell calculations confirm the accuracy of our implementation. We demonstrate the competitiveness of our implementation in terms of accuracy and computational cost compared to a well-established quantum-chemistry approach.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Lena Puntscher, Panukorn Sombut, Chunlei Wang, Manuel Ulreich, Jiri Pavelec, Ali Rafsanjani-Abbasi, Matthias Meier, Adam Lagin, Martin Setvin, Ulrike Diebold, Cesare Franchini, Michael Schmid, Gareth S. Parkinson
Summary: The adsorption/desorption behavior of ethene on Fe3O4(001) surface was investigated. Ethene was found to adsorb intact at all coverages and interact most strongly with surface defects and Fe adatoms. It primarily adsorbs on surface Fe sites and desorbs at a coverage with a desorption energy of 0.36 eV. The total capacity of the surface for ethene adsorption is approximately 4 molecules per unit cell.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Giada Franceschi, Rene Heller, Michael Schmid, Ulrike Diebold, Michele Riva
Summary: In this study, atomically resolved scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS) were used to investigate the heteroepitaxy of lanthanum-strontium manganite (LSMO) on SrTiO3(110) at the atomic scale. The flexibility of the surface allowed for the incorporation of nonstoichiometries during growth, resulting in surface structure evolution. However, beyond a critical point, phase separation occurred, leading to the formation of clusters rich in excess cations and rough morphology. To control nonstoichiometry, monitoring changes in surface atomic structures and adjusting growth parameters accordingly were suggested.
NANOSCALE ADVANCES
(2023)
Correction
Chemistry, Physical
Benjamin Ramberger, Georg Kresse
Summary: This correction article by Benjamin Ramberger et al. provides new insights into the 1D carbon chain and presents corrections based on RPA (Random Phase Approximation).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Correction
Chemistry, Physical
Benjamin Ramberger, Georg Kresse
Summary: This article is a correction to a previously published paper that discusses new insights into the 1D carbon chain through the use of the RPA method. The authors identified some errors in the original paper and provided corrections.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
