Article
Chemistry, Physical
Ruizhi Qiu, Jun Tang, Jinfan Chen, Bingyun Ao
Summary: The effect of atomic hydrogen adsorption on AnO(2) surfaces varies depending on the type of material, with surface metallicity induced in ThO2 but strongly suppressed in UO2 and PuO2 due to electronic correlation.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Hiroshi Mizoguchi, Sang-Won Park, Takayoshi Katase, Grigori V. Vazhenin, Junghwan Kim, Hideo Hosono
Summary: This study found that the anti-ReO3-type compound Na3N exhibits metallic nature due to the presence of a crystallographic cavity causing the collapse of the bandgap and the formation of a wide Na 3s conduction band. Na3N is a unique nitride with an electronically active cavity space.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Biochemistry & Molecular Biology
Semyon T. Baidak, Alexey V. Lukoyanov
Summary: The electronic and band structures of Gd- and Sb-based intermetallic materials were investigated using theoretical ab initio methods, taking into account the strong electron correlations of Gd-4f electrons. Different electronic properties were found in various compounds, including semimetal, half-metal, semiconductor, and metallic states, as well as topological features. These findings suggest the potential applications of Gd-Sb-based materials in fields such as transport and magnetism.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
Kun Peng, Wei Ren, Ying Wu, Hao Ru, Shuai Lu, Aixi Chen, Pengdong Wang, Xinwei Fang, Huifang Li, Lifeng Chi, Sunan Ding, Li Wang, Yihua Wang, Fangsen Li
Summary: Scientists have successfully synthesized a two-dimensional tellurium oxide polymorph, rutile TeO2, with a metallic Fermi surface on a tetragonal FeTe surface using interface engineering and in situ tunneling spectroscopy.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Multidisciplinary Sciences
Dai-Ming Tang, Sergey Erohin, Dmitry G. Kvashnin, Victor A. Demin, Ovidiu Cretu, Song Jiang, Lili Zhang, Peng-Xiang Hou, Guohai Chen, Don N. Futaba, Yongjia Zheng, Rong Xiang, Xin Zhou, Feng-Chun Hsia, Naoyuki Kawamoto, Masanori Mitome, Yoshihiro Nemoto, Fumihiko Uesugi, Masaki Takeguchi, Shigeo Maruyama, Hui-Ming Cheng, Yoshio Bando, Chang Liu, Pavel B. Sorokin, Dmitri Golberg
Summary: In this study, the electronic properties of individual single-wall carbon nanotubes were controlled by altering the local chirality using in situ transmission electron microscopy. A transition towards a larger chiral angle region was observed, leading to a controlled metal-to-semiconductor transition. Additionally, quantum transport at room temperature was demonstrated for the fabricated nanotube transistors with a channel length as short as 2.8 nanometers.
Article
Multidisciplinary Sciences
Hwanhui Yun, Mehmet Topsakal, Abhinav Prakash, Bharat Jalan, Jong Seok Jeong, Turan Birol, K. Andre Mkhoyan
Summary: A metallic line defect with distinct atomic structure composed of Sn and O atoms was found in optically transparent BaSnO3 perovskite thin films. Doping with La caused dopants to preferentially segregate to specific crystallographic sites adjacent to the line defect. The electronic structure of the line defect probed in STEM with electron energy-loss spectroscopy was supported by ab initio theory, indicating the presence of Fermi level-crossing electronic bands originating from defect core atoms.
Article
Chemistry, Physical
Hovan Lee, Cedric Weber, Edward B. Linscott
Summary: We present the first density functional theory and dynamical meanfield theory calculations for iron-bound human serum transferrin. Our results are in good agreement with experimental measurements, showing peaks in the optical conductivity at 250, 300, and 450 nm. Spin multiplet analysis suggests that the ground state is a mixed state with high entropy, emphasizing the significance of strong electronic correlation in the chemistry of this system.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Multidisciplinary
Hyunsoo Ha, Alan Morningstar, David A. Huse
Summary: Many-body localized (MBL) systems cannot reach thermal equilibrium under their own dynamics, even though they are interacting, nonintegrable, and in an extensively excited state. One instability toward thermalization of MBL systems is the avalanche, where a locally thermalizing rare region is able to spread thermalization through the full system. We find a detailed connection between many-body resonances and avalanches in MBL systems.
PHYSICAL REVIEW LETTERS
(2023)
Article
Physics, Condensed Matter
Luong Thi Ta, Yoshitada Morikawa, Ikutaro Hamada
Summary: The electronic and optical properties of the hydrogen boride sheet were studied using the many-body perturbation theory with the perturbative GW (G(0)W(0)) approximation. It was found that the hydrogen boride sheet exhibits a semimetallic electronic structure, confirming previous theoretical studies. Additionally, the optical spectrum calculated based on quasiparticle energies agrees well with experimental results. This work suggests that the G(0)W(0) approximation may be valuable for predicting precise electronic and optical properties of the hydrogen boride sheet and its derivatives.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Inorganic & Nuclear
J. G. Tobin, S. -w. Yu
Summary: An analysis of the branching ratio of N4,5 in actinides PuO2 and UO2 was conducted using a scanning transmission electron microscope at the Advanced Light Source. The results demonstrate that the 5f orbital occupancy of plutonium in plutonium dioxide is n = 5, contradicting recent findings using a different technique.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Luisa Koehler, Michael Patzschke, Stephen Bauters, Tonya Vitova, Sergei M. Butorin, Kristina O. Kvashnina, Moritz Schmidt, Thorsten Stumpf, Juliane Maerz
Summary: This study investigates the structure and properties of the reaction products of N-heterocyclic carbene ligand and lithium bis(trimethylsilyl)amide with UCl4 through experiments and theoretical calculations. It was found that silylamido ligand mediates an inverse trans influence (ITI). This study is important for understanding the manifestation of ITI in different metal oxidation states and its similarity to transition metals.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Physics, Multidisciplinary
Carmen Rubio-Verdu, Javier Zaldivar, Rok Zitko, Jose Ignacio Pascual
Summary: This letter reports on the generation of coupled YSR states through intramolecular exchange interactions on a molecular platform. Evidence of two distinct interaction channels and the inversion of particle-hole asymmetry across the molecule were found. Numerical calculations show that this asymmetry pattern is caused by two spin-hosting orbitals with opposite potential scattering and strong coupling.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Fabrizio Ortu, Simon Randall, David J. Moulding, Adam W. Woodward, Andrew Kerridge, Karsten Meyer, Henry S. La Pierre, Louise S. Natrajan
Summary: This study reported the synthesis and characterization of a series of pentavalent uranyl amide complexes, and successfully obtained their emission spectra using photoluminescence techniques, providing a unique approach to characterize its electronic structure and role in biological and engineered environments.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Assel Aitkaliyeva
Summary: Metallic nuclear fuels have been extensively studied for over 60 years, showing distinctive irradiation behaviors compared to oxide fuels. Current gaps in understanding and recommendations for future research direction are identified for metallic U-Zr and U-Pu-Zr fuels. This review highlights key aspects of metallic fuel irradiation behaviors and points out areas for further research based on recent studies.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Antonio Esau Del Rio Castillo, M. Laura Soriano, Marek Grzelczak, Mildred Quintana, Maurizio Prato
Summary: A straightforward protocol is proposed to covalently bond gold nanoparticles exclusively at the tips of single-walled carbon nanotubes. The attachment of non-functionalized gold nanoparticles onto the main nanotube body is prevented by the steric hindrance provided by a polymer and surfactant. These novel heterostructures show promising potential for applications in photonics and electronic devices.
Article
Physics, Applied
Jun Otsuka, Takashi Kato, Hirofumi Sakakibara, Takao Kotani
JAPANESE JOURNAL OF APPLIED PHYSICS
(2017)
Article
Physics, Applied
Akitaka Sawamura, Jun Otsuka, Takashi Kato, Takao Kotani
JOURNAL OF APPLIED PHYSICS
(2017)
Article
Physics, Multidisciplinary
Hirofumi Sakakibara, Seung Woo Jang, Hiori Kino, Myung Joon Han, Kazuhiko Kuroki, Takao Kotani
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
(2017)
Article
Materials Science, Multidisciplinary
Akitaka Sawamura, Jun Otsuka, Takashi Kato, Takao Kotani, Satofumi Souma
OPTICAL MATERIALS EXPRESS
(2018)
Article
Materials Science, Multidisciplinary
Churna Bhandari, Mark van Schilgaarde, Takao Kotani, Walter R. L. Lambrecht
PHYSICAL REVIEW MATERIALS
(2018)
Article
Physics, Condensed Matter
Hongkee Yoon, Seung Woo Jang, Jae-Hoon Sim, Takao Kotani, Myung Joon Han
JOURNAL OF PHYSICS-CONDENSED MATTER
(2019)
Article
Physics, Multidisciplinary
Haruki Okumura, Kazunori Sato, Katsuhiro Suzuki, Takao Kotani
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
(2020)
Article
Physics, Multidisciplinary
Hirofumi Sakakibara, Hidetomo Usui, Katsuhiro Suzuki, Takao Kotani, Hideo Aoki, Kazuhiko Kuroki
PHYSICAL REVIEW LETTERS
(2020)
Article
Physics, Multidisciplinary
Haruki Okumura, Kazunori Sato, Takao Kotani
Summary: In this study, a new extended Heisenberg model is introduced, which incorporates orbital-dependent spins and the retarded effects of spin torque. The model is derived directly from the dynamical linear response functions on the transversal spin fluctuation, allowing for the description of effects not accessible via the usual Heisenberg model. High-resolution plots of the spin susceptibility for Fe are used to discuss the possibilities of the extended Heisenberg model, which can describe both relaxation effects and nesting effects of the Fermi surface.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
(2021)
Article
Materials Science, Multidisciplinary
Hirofumi Sakakibara, Takao Kotani, Masao Obata, Tatsuki Oda
Article
Materials Science, Multidisciplinary
H. Okumura, K. Sato, T. Kotani
Article
Materials Science, Multidisciplinary
Hirofumi Sakakibara, Takao Kotani
Proceedings Paper
Engineering, Electrical & Electronic
R. Fujita, K. Konaga, Y. Ueoka, Y. Kamakura, N. Mori, T. Kotani
2017 INTERNATIONAL CONFERENCE ON SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES (SISPAD 2017)
(2017)
Article
Materials Science, Multidisciplinary
Lorenzo Sponza, Paolo Pisanti, Alena Vishina, Dimitar Pashov, Cedric Weber, Mark van Schilfgaarde, Swagata Acharya, Julien Vidal, Gabriel Kotliar
Article
Nanoscience & Nanotechnology
Pooya Azarhoosh, Scott McKechnie, Jarvist M. Frost, Aron Walsh, Mark van Schilfgaarde