Article
Materials Science, Multidisciplinary
Alexandru Chirita, Alexander Markevich, Mukesh Tripathi, Nicholas A. Pike, Matthieu J. Verstraete, Jani Kotakoski, Toma Susi
Summary: This study presents a comprehensive three-dimensional first-principles theory of knock-on displacements in materials, describing the dynamics of irradiation-induced damage. The model is validated using precise measurements of knock-on damage in graphene, and is applied to study reversible jumps of pyridinic nitrogen atoms. The results indicate stronger inelastic effects at defects compared to pristine graphene.
Article
Chemistry, Multidisciplinary
Peng Gong, Can Tang, Boran Wang, Taishi Xiao, Hao Zhu, Qiaowei Li, Zhengzong Sun
Summary: A chemical vapor deposition method has been developed to catalytically convert CO2 into high-quality bilayer graphene single crystals, providing a new pathway for the conversion of CO2 into high-value-added products.
ACS CENTRAL SCIENCE
(2022)
Article
Multidisciplinary Sciences
Myungchul Oh, Kevin P. Nuckolls, Dillon Wong, Ryan L. Lee, Xiaomeng Liu, Kenji Watanabe, Takashi Taniguchi, Ali Yazdani
Summary: Recent studies on magic-angle twisted bilayer graphene (MATBG) have shown that the superconductivity in MATBG may not be described by the conventional BCS theory, but rather resembles a non-BCS mechanism due to the large density of states in its flat bands. This suggests that the pairing mechanism in MATBG may be unconventional and different from that of conventional superconductors.
Article
Chemistry, Physical
Francisco Hidalgo, Alberto Rubio-Ponce, Cecilia Noguez
Summary: The research reveals that the adsorption energy of cysteine molecules on graphene surfaces depends on the stacking region and twist angle, while the electronic properties of graphene structures remain unchanged. Additionally, twisted-bilayer graphene shows potential as an enantioselector substrate.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Qiancheng Ren, Jinglan Liu, Chunhua Zhu, Wei Qiu, Junhua Zhao, Hongtao Wang, Pei Zhao
Summary: In this work, the interfacial damage of bilayer graphene (BLG) is systematically studied, and it is found that the deformations of two graphene layers are strongly coupled with strain localizations, which remain even after the interface has been damaged. Experimental and simulation results confirm the existence of interfacial damage in BLG. This study is of great significance for understanding the interfacial damage process in 2D materials.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2023)
Article
Nanoscience & Nanotechnology
Elias Portoles, Shuichi Iwakiri, Giulia Zheng, Peter Rickhaus, Takashi Taniguchi, Kenji Watanabe, Thomas Ihn, Klaus Ensslin, Folkert K. de Vries
Summary: In this study, a superconducting quantum interference device (SQUID) has been constructed in magic-angle twisted bilayer graphene (MATBG) with control over the superconducting phase difference through a magnetic field. The observation of magneto-oscillations of the critical current demonstrates the long-range coherence of superconducting charge carriers in the material, with potential applications in various devices.
NATURE NANOTECHNOLOGY
(2022)
Article
Physics, Multidisciplinary
Pawel Potasz, Ming Xie, A. H. MacDonald
Summary: This study reports on finite-size exact-diagonalization calculations in a Hilbert space defined by the continuum-model flat moire bands of magic angle twisted bilayer graphene, showing evidence of a spin ferromagnet ground state for moire band filling between 3 and 2, and Chern insulator ground states with spontaneous spin, valley, and sublattice polarization near filling 3. It is emphasized that the inclusion of remote band self-energy is crucial for a reliable description of flat band correlations in magic angle twisted bilayer graphene.
PHYSICAL REVIEW LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Carsten Speckmann, Julia Lang, Jacob Madsen, Mohammad Reza Ahmadpour Monazam, Georg Zagler, Gregor T. Leuthner, Niall McEvoy, Clemens Mangler, Toma Susi, Jani Kotakoski
Summary: This study measures the displacement cross section for sulfur atoms in MoS2 and correlates the results with existing measurements and theoretical models. It finds that a combined inelastic and elastic damage mechanism is active at intermediate energies, while a pure elastic mechanism dominates above 80 keV. These results provide experimental data for electron irradiation damage in two-dimensional semiconducting materials and support recent reports in the literature.
Article
Multidisciplinary Sciences
Ruirui Niu, Zhuoxian Li, Xiangyan Han, Zhuangzhuang Qu, Dongdong Ding, Zhiyu Wang, Qianling Liu, Tianyao Liu, Chunrui Han, Kenji Watanabe, Takashi Taniguchi, Menghao Wu, Qi Ren, Xueyun Wang, Jiawang Hong, Jinhai Mao, Zheng Han, Kaihui Liu, Zizhao Gan, Jianming Lu
Summary: At the interface of van der Waals heterostructures, an unprecedented ferroelectric polarization has been observed in a Bernal bilayer graphene moire superlattice encapsulated by twisted boron nitride flakes. This ferroelectric polarization has a high charge density and can be controlled by adjusting the gate. Moreover, this ferroelectric switching can also be applied to other properties.
NATURE COMMUNICATIONS
(2022)
Article
Physics, Multidisciplinary
Alexina Ollier, Marcin Kisiel, Xiaobo Lu, Urs Gysin, Martino Poggio, Dmitri K. Efetov, Ernst Meyer
Summary: This study investigates the low-temperature nanomechanical energy dissipation of twisted bilayer graphene using pendulum atomic force microscopy. The authors observe different doping regions and wavefunction interference between these regions.
COMMUNICATIONS PHYSICS
(2023)
Article
Physics, Multidisciplinary
David J. Fernandez C, Dennis Martinez-Moreno
Summary: This paper investigates the multiphoton coherent states of electrons in bilayer graphene placed in a constant homogeneous magnetic field. A generalized annihilation operator is constructed to determine the eigenstates of these multiphoton coherent states with complex eigenvalues. Physical quantities such as the Heisenberg uncertainty relation, probability density, and mean energy value are calculated. The time evolution and time-correlation function are studied to explore the dynamics of the system.
Article
Chemistry, Multidisciplinary
Xutao Wang, Ningning Liu, Yanfu Wu, Yueqiao Qu, Wenxuan Zhang, Jinyue Wang, Dandan Guan, Shiyong Wang, Hao Zheng, Yaoyi Li, Canhua Liu, Jinfeng Jia
Summary: Metal-intercalated bilayer graphene has a high density of states near the Fermi energy, and thus is expected to exhibit enhanced strong correlation effect and superconductivity. By using a scanning tunneling microscope, researchers observed the superconducting energy gap and diamagnetic response in Ca-intercalated bilayer graphene, revealing strong coupling superconductivity and an isotropic s-wave superconductor.
Article
Multidisciplinary Sciences
Jincan Zhang, Xiaoting Liu, Mengqi Zhang, Rui Zhang, Huy Q. Ta, Jianbo Sun, Wendong Wang, Wenqing Zhu, Tiantian Fang, Kaicheng Jia, Xiucai Sun, Xintong Zhang, Yeshu Zhu, Jiaxin Shao, Yuchen Liu, Xin Gao, Qian Yang, Luzhao Sun, Qin Li, Fushun Liang, Heng Chen, Liming Zheng, Fuyi Wang, Wanjian Yin, Xiaoding Wei, Jianbo Yin, Thomas Gemming, Mark. H. Rummeli, Haihui Liu, Hailin Peng, Li Lin, Zhongfan Liu
Summary: The authors demonstrate the fast synthesis of high-coverage meter-scale bilayer graphene on commercial Cu foils by introducing CO2 during the growth process. This work provides important insights into the growth mechanism and mass production of large-area high-quality bilayer graphene on Cu.
NATURE COMMUNICATIONS
(2023)
Article
Engineering, Electrical & Electronic
Adil Meersha, Jeevesh Kumar, Abhishek Mishra, Harsha B. Variar, Mayank Shrivastava
Summary: This experimental work presents a unique technique using carbon vacancy-assisted bilayer graphene contact to achieve record low contact resistance. The engineered carbon vacancies in the bilayer graphene contact reduce the metal-graphene interfacial distance and enhance the atomic orbital overlap, resulting in lower contact resistance. The interfacial properties and orbital interactions are investigated using density functional theory and non equilibrium Green's function based transport computations. Experimental validation using unique Kelvin probe structures with monolayer and bilayer contacts confirms the significantly reduced contact resistance, which is a record low value to date.
IEEE ELECTRON DEVICE LETTERS
(2023)
Article
Materials Science, Multidisciplinary
A. O. Sboychakov, A. L. Rakhmanov, A. Rozhkov, Franco Nori
Summary: Electron interactions in metals can lead to perfect spin polarization of the Fermi surface, resulting in a half metal state. This study suggests that in multiband electronic systems with nesting, further fractionalization of the Fermi surface is possible. By using AA bilayer graphene as an example, it is demonstrated that under specific conditions, doped AA bilayer graphene can host a quarter-metal phase with unique transport properties.
Article
Chemistry, Physical
Xabier Telleria-Allika, Jesus M. Ugalde, Eduard Matito, Eloy Ramos-Cordoba, Mauricio Rodriguez-Mayorga, Xabier Lopez
Summary: In this study, the singlet and triplet spin state energies for three-dimensional Hooke atoms, specifically with an even number of electrons, were investigated using Full-CI and CASSCF wavefunctions and various basis sets. The screening effect of electron-electron interaction was also examined using a Yukawa-type potential. The results reveal that the ground state is a singlet for two and eight electron Hooke atoms, while it is a triplet for 4, 6, and 10-electron systems. This study provides insights into the energy components and effects of confinement and electron-electron interaction.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Tianjiao Xue, You-Song Ding, Daniel Reta, Qi-Wei Chen, Xiaofei Zhu, Zhiping Zheng
Summary: In this study, three new single-molecule magnets (SMMs) were reported for potential applications in information storage and quantum processing. These SMMs demonstrated similar magnetic properties but distinct quantum tunnelling of magnetization (QTM) relaxation times, suggesting the influence of nonmagnetic components and crystal environment on the behavior of SMMs.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Slawomir J. Grabowski
Summary: The complexes containing diiodotetrafluorobenzene molecules and halide anions were studied using DFT calculations and Quantum Theory of Atoms in Molecules approach. The analysis showed that electrostatic and orbital-orbital interactions are the most important attractive terms for these complexes. The interaction energies were decomposed and it was found that charge transfer plays a significant role in the total interaction energy of complexes with halide anions.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Physical
Patricia Poths, Borna Zandkarimi, Anastassia N. Alexandrova, Elisa Jimenez-Izal
Summary: This study explores the effect of Ge content on PtGe cluster alloys for ethane dehydrogenation. It is found that the addition of Ge improves the stability and selectivity of the catalyst, with the optimal Ge to Pt ratio being 1:4. The concentration of Ge plays an important role in the stability and selectivity of Pt clusters.
Article
Chemistry, Physical
Juan Felipe Huan Lew-Yee, Mario Piris, Jorge M. del Campo
Summary: This study evaluated the performance of the recently proposed global natural orbital functional (GNOF) in addressing the charge delocalization error. GNOF achieves a good balance between static and dynamic electronic correlations, resulting in accurate total energies and preserved spin for systems with a highly multi-configurational character. Various analyses were conducted to assess the functional, including the charge distribution in super-systems of two fragments, stability of ionization potentials with increasing system size, and potential energy curves of a neutral and charged diatomic system. Results showed that GNOF effectively eliminates or improves the charge delocalization error in many studied systems, surpassing the previous results obtained with PNOF7.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
C. Medina, A. o Laegdsmand, L. Ben Ltaief, Z. Hoque, A. H. Roos, L. Jurkovicova, O. Hort, O. Finke, M. Albrecht, J. Nejdl, F. Stienkemeier, J. Andreasson, E. Klimesova, M. Krikunova, A. Heidenreich, M. Mudrich
Summary: We investigate the dynamics of avalanche ionization in pure helium nanodroplets activated by a weak extreme-ultraviolet (XUV) pulse and driven by an intense near-infrared (NIR) pulse. Short-term activation is caused by the injection of seed electrons into the droplets by XUV photoemission, while long-term activation is due to electrons remaining loosely bound to photoions, forming stable snowball structures in the droplets. These findings demonstrate that XUV irradiation can induce long-lasting changes in the optical properties of nanoparticles, potentially enabling control of avalanche-ionization phenomena in nanostructures and condensed-phase systems.
NEW JOURNAL OF PHYSICS
(2023)
Article
Multidisciplinary Sciences
Irina V. V. Lebedeva, Alberto Garcia, Emilio Artacho, Pablo Ordejon
Summary: We propose a modular approach to design efficient and massively parallel solvers for electronic structure calculations. We demonstrate the modular implementation of the orbital minimization method using external libraries, and utilize DBCSR and ScaLAPACK libraries for algebraic operations. We also compare the performance of different scaling algorithms and showcase the superiority of linear-scaling solvers over the cubic-scaling solvers for insulating systems.
ROYAL SOCIETY OPEN SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Johannes L. Teunissen, Thomas Jarrin, Nicolas Richard, Natalia E. Koval, Daniel Munoz Santiburcio, Jorge Kohanoff, Emilio Artacho, Fabrizio Cleri, Fabiana Da Pieve
Summary: Understanding the generation and evolution of defects induced by ion irradiation is vital for estimating the degradation of material properties. This study investigates collision cascades in GaAs and demonstrates the significant impact of electronic stopping on the number of defects. The results also contribute to discussions on estimating material degradation using nonionizing energy loss models.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Jose F. Gomez-Cortes, Maria L. No, Andrey Chuvilin, Isabel Ruiz-Larrea, Jose M. San Juan
Summary: Cu-Al-Ni is a high-temperature shape memory alloy (HTSMA) that exhibits exceptional thermomechanical properties and is suitable for high-temperature MEMS/NEMS technologies. Recent studies have shown that this alloy has robust superelastic behavior at the nanometer scale, making it a good choice for developing new generations of micro-/nano-electromechanical systems. The experimental results indicate that the Cu-Al-Ni thin films produced by solid-state diffusion have high thermal stability, which is suitable for the development of high-temperature MEMS/NEMS.
Article
Materials Science, Multidisciplinary
Isabel C. Arango, Alberto Anadon, Silvestre Novoa, Van Tuong Pham, Won Young Choi, Junior Alegre, Laurent Badie, Andrey Chuvilin, Luis E. Hueso, Felix Casanova, Carlos Rojas-Sanchez
Summary: This study investigates the spin-to-charge conversion in BixSe1-x using spin-pumping technique from ferromagnetic resonance, with a focus on the interfacial properties of the system. The results show that the spin Hall angle of BixSe1-x is consistent with that of Pt, but the charge current generated from spin-to-charge conversion is more than one order of magnitude lower than that of Pt. This is attributed to the interdiffusion between BixSe1-x and permalloy, as well as the resulting changes in chemical composition, which is an inherent characteristic of the system often overlooked in other studies.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Inge Groen, Van Tuong Pham, Stefan Ilic, Andrey Chuvilin, Won Young Choi, Edurne Sagasta, Diogo C. Vaz, Isabel C. Arango, Nerea Ontoso, F. Sebastian Bergeret, Luis E. Hueso, Ilya V. Tokatly, Felix Casanova
Summary: Spin-orbitronic devices can integrate memory and logic by exploiting spin-charge interconversion. Investigation of interfaces in these devices is important to understand their functionality. In this study, the origin and efficiency of spin-charge interconversion in a Py/Cu/W lateral spin valve are explored, revealing a promising candidate for magnetic readout in MESO logic devices.
Article
Chemistry, Physical
Slawomir J. Grabowski
Summary: Omega B97XD/aug-cc-pVDZ and Omega B97XD/aug-cc-pVTZ calculations were performed on complexes of imidazol-2-ylidene linked by halogen bonds. The properties of interactions in the complexes were analyzed using DFT calculations, QTAIM and NBO methods, as well as energy decomposition analysis. Most of the complexes were linked by medium and strong halogen bonds, often exhibiting characteristics of covalent bonds. Searches through the Cambridge Structural Database also found analogous structures to the theoretically analyzed complexes, which are discussed in this study.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Physical
Yao Yang, Julian Feijoo, Valentin Briega-Martos, Qihao Li, Mihail Krumov, Stefan Merkens, Giuseppe De Salvo, Andrey Chuvilin, Jianbo Jin, Haowei Huang, Christopher J. Pollock, Miquel B. Salmeron, Cheng Wang, David A. Muller, Hector D. Abruna, Peidong Yang
Summary: This review summarizes the recent advances in operando electrochemical liquid-cell scanning transmission electron microscopy and correlative synchrotron X-ray methods, which can comprehensively study reaction dynamics across multiple spatiotemporal scales. To encourage widespread adoption of these advanced methods, the review highlights the need for benchmarking electrochemistry in confined and heterogeneous liquid environments with minimal beam-induced damage.
CURRENT OPINION IN ELECTROCHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Isabel C. Arango, Won Young Choi, Van Tuong Pham, Inge Groen, Diogo C. Vaz, Punyashloka Debashis, Hai Li, D. C. Mahendra, Kaan Oguz, Andrey Chuvilin, Luis E. Hueso, Ian A. Young, Felix Casanova
Summary: The development of spin-orbitronic devices requires materials with high resistance and high spin-charge interconversion efficiency. In this study, nonlocal spin valves are used to investigate the spin properties of sputtered BixSe1-x material. The obtained results show the spin diffusion length and spin Hall angle, indicating that the efficiency of this material is not exceptional.
Article
Materials Science, Multidisciplinary
Morteza Aghaee, Arun Akkala, Zulfi Alam, Rizwan Ali, Alejandro Alcaraz Ramirez, Mariusz Andrzejczuk, Andrey E. Antipov, Pavel Aseev, Mikhail Astafev, Bela Bauer, Jonathan Becker, Srini Boddapati, Frenk Boekhout, Jouri Bommer, Tom Bosma, Leo Bourdet, Samuel Boutin, Philippe Caroff, Lucas Casparis, Maja Cassidy, Sohail Chatoor, Anna Wulf Christensen, Noah Clay, William S. Cole, Fabiano Corsetti, Ajuan Cui, Paschalis Dalampiras, Anand Dokania, Gijs de Lange, Michiel de Moor, Juan Carlos Estrada Saldana, Saeed Fallahi, Zahra Heidarnia Fathabad, John Gamble, Geoff Gardner, Deshan Govender, Flavio Griggio, Ruben Grigoryan, Sergei Gronin, Jan Gukelberger, Esben Bork Hansen, Sebastian Heedt, Jesus Herranz Zamorano, Samantha Ho, Ulrik Laurens Holgaard, Henrik Ingerslev, Linda Johansson, Jeffrey Jones, Ray Kallaher, Farhad Karimi, Torsten Karzig, Cameron King, Maren Elisabeth Kloster, Christina Knapp, Dariusz Kocon, Jonne Koski, Pasi Kostamo, Peter Krogstrup, Mahesh Kumar, Tom Laeven, Thorvald Larsen, Kongyi Li, Tyler Lindemann, Julie Love, Roman Lutchyn, Morten Hannibal Madsen, Michael Manfra, Signe Markussen, Esteban Martinez, Robert McNeil, Elvedin Memisevic, Trevor Morgan, Andrew Mullally, Chetan Nayak, Jens Nielsen, William Hvidtfelt Padkaer Nielsen, Bas Nijholt, Anne Nurmohamed, Eoin OFarrell, Keita Otani, Sebastian Pauka, Karl Petersson, Luca Petit, Dmitry I. Pikulin, Frank Preiss, Marina Quintero-Perez, Mohana Rajpalke, Katrine Rasmussen, Davydas Razmadze, Outi Reentila, David Reilly, Richard Rouse, Ivan Sadovskyy, Lauri Sainiemi, Sydney Schreppler, Vadim Sidorkin, Amrita Singh, Shilpi Singh, Sarat Sinha, Patrick Sohr, Tomas Stankevic, Lieuwe Stek, Henri Suominen, Judith Suter, Vicky Svidenko, Sam Teicher, Mine Temuerhan, Nivetha Thiyagarajah, Raj Tholapi, Mason Thomas, Emily Toomey, Shivendra Upadhyay, Ivan Urban, Saulius Vaitiekenas, Kevin Van Hoogdalem, David Van Woerkom, Dmitrii V. Viazmitinov, Dominik Vogel, Steven Waddy, John Watson, Joseph Weston, Georg W. Winkler, Chung Kai Yang, Sean Yau, Daniel Yi, Emrah Yucelen, Alex Webster, Ruichen Zhao
Summary: In this study, measurements and simulations of semiconductor-superconductor heterostructure devices were conducted to observe topological superconductivity and Majorana zero modes. The devices were optimized to ensure robustness against nonuniformity and disorder. Experimental results indicate the presence of a topological superconducting phase, which is a prerequisite for experiments involving Majorana zero modes fusion and braiding.