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All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems.
J Chem Theory Comput
January 2025
Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using numeric atom-centered orbital basis sets (Liu, C. 2020, 152, 044105).
View Article and Find Full Text PDFAdvanced Solid Lubrication with COK-47: Mechanistic Insights on the Role of Water and Performance Evaluation.
Adv Sci (Weinh)
January 2025
Institute for Engineering Design and Product Development, Research Unit Tribology E307-05, TU Wien, Vienna, 1060, Austria.
Metal-organic framework (MOF) nanoparticles have attracted widespread attention as lubrication additives due to their tunable structures and surface effects. However, their solid lubrication properties have been rarely explored. This work introduces the positive role of moisture in solid lubrication in the case of a newly described Ti-based MOF (COK-47) powder.
View Article and Find Full Text PDFIndividual Assembly of Radical Molecules on Superconductors: Demonstrating Quantum Spin Behavior and Bistable Charge Rearrangement.
ACS Nano
January 2025
Department of Physics, University of Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland.
High-precision molecular manipulation techniques are used to control the distance between radical molecules on superconductors. Our results show that the molecules can host single electrons with a spin 1/2. By changing the distance between tip and sample, a quantum phase transition from the singlet to doublet ground state can be induced.
View Article and Find Full Text PDFThermoelectric Properties of a Light Compound FeS: the Role of Electron Correlation Strengthened Spin-Orbital Coupling.
Small
January 2025
Center of Quantum Materials and Devices, College of Physics, Chongqing University, Chongqing, 401331, China.
Spin-orbit coupling (SOC) induced nontrivial bandgap and complex Fermi surface has been considered to be profitable for thermoelectrics, which, however, is generally appreciable only in heavy elements, thereby detrimental to practical application. In this study, the SOC-driven extraordinary thermoelectric performance in a light 2D material Fe₂S₂ is demonstrated via first-principles calculations. The abnormally strong SOC, induced by electron correlation through 3d orbitals polarization, significantly renormalizes the band structures, which opens the bandgap via Fe 3d orbitals inversion, exposes the second conduction valley with weak electron-phonon coupling, and aligns the energy of Fe 3d and S 3p orbitals with divergent momentum in valence band.
View Article and Find Full Text PDFFlat-Band Electronic Bipolarity in a Janus and Kagome van der Waals Semiconductor NbTeI.
Adv Mater
January 2025
Department of Physics, Pohang University of Science and Technology, 77, Cheongam-ro, Nam-gu, Pohang, 37673, Korea (the Republic of).
Janus materials, a novel class of materials with two faces of different chemical compositions and electronic polarities, offer significant potential for various applications with catalytic reactions, chemical sensing, and optical or electronic responses. A key aspect for such functionalities is face-dependent electronic bipolarity, which is usually limited by the chemical distinction of terminated surfaces and has not been exploited in the semiconducting regime. Here, it is showed that a Janus and Kagome van der Waals (vdW) material NbTeI has ferroelectric-like coherent stacking of the Janus layers and hosts strong electronic bipolar states in the semiconducting regime.
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