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Theoretical Investigations on the Molecular Magnetic Behavior of Actinide Molecules [AnPc] (An = U, Cf): Prediction of the High Magnetic Blocking Barrier and Magnetic Blocking Temperature in [CfPc].
J Phys Chem A
January 2025
School of Physical Science and Technology, Southwest University, Chongqing 400715, China.
Searching for single-molecule magnets (SMM) with large effective blocking barriers, long relaxation times, and high magnetic blocking temperatures is vitally important not only for the fundamental research of magnetism at the molecular level but also for the realization of new-generation magnetic memory unit. Actinides (An) atoms possess extremely strong spin-orbit coupling (SOC) due to their 5 orbitals, and their ground multiplets are largely split into several sublevels because of the strong interplay between the SOC of An atoms and the crystal field (CF) formed by ligand atoms. Compared to TM-based SMMs, more dispersed energy level widths of An-based SMMs will give a larger total zero field splitting (ZFS) and thus provide a necessary condition to derive a higher .
View Article and Find Full Text PDFTuning anomalous Hall conductivity antiferromagnetic configurations in GdPtBi.
Phys Chem Chem Phys
January 2025
Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No 10, Bandung 40132, Jawa Barat, Indonesia.
The magnetic, electronic, and topological properties of GdPtBi were systematically investigated using first-principles density functional theory (DFT) calculations. Various magnetic configurations were examined, including ferromagnetic (FM) and antiferromagnetic (AFM) states, with particular focus on AFM states where the Gd magnetic moments align either parallel (AFM) or perpendicular (AFM) to the [111] crystal direction. For AFM, the in-plane angles were varied at = 0°, 15°, and 30° (denoted as AFM, AFM, and AFM, respectively).
View Article and Find Full Text PDFExcited state properties from the Bethe-Salpeter equation: State-to-state transitions and spin-orbit coupling.
J Chem Phys
December 2024
Institute of Theoretical Solid State Physics, Karlsruhe Institute of Technology, Kaiserstraße 12, 76131 Karlsruhe, Germany.
The formalism to calculate excited state properties from the GW-Bethe-Salpeter equation (BSE) method is introduced, providing convenient access to excited state absorption, excited state circular dichroism, and excited state optical rotation in the framework of the GW-BSE method. This is achieved using the second-order transition density, which can be obtained by solving a set of auxiliary equations similar to time-dependent density functional theory (TD-DFT). The proposed formulation therefore leads to no increase in the formal computational complexity when compared to the corresponding ground state properties.
View Article and Find Full Text PDFMagnetotransport and Spin-Relaxation Signatures of the Radial Rashba and Dresselhaus Spin-Orbit Coupling in Proximitized Graphene.
Phys Rev Lett
November 2024
Center for Quantum Frontiers of Research and Technology (QFort), National Cheng Kung University, Tainan 70101, Taiwan.
Article Synopsis
- The text discusses how graphene-based van der Waals heterostructures can manipulate spin-orbit coupling (SOC) through proximity effects, emphasizing the importance of understanding features near the Dirac point and the introduction of a unique "radial Rashba SOC."
- It presents a method to differentiate between conventional Rashba SOC and radial Rashba SOC, utilizing large-scale magnetotransport calculations like transverse magnetic focusing and Dyakonov-Perel spin relaxation to reveal distinct experimental signatures.
- Additionally, the study proposes a way to estimate the Rashba angle using magnetic field responses and explores the effects of Dresselhaus SOC, hinting at potential applications in radial superconducting diodes.
Valleytronics: Fundamental Challenges and Materials Beyond Transition Metal Chalcogenides.
Small
November 2024
Department of Materials Science and NanoEngineering, Rice University, Houston, Texas, 77005, USA.
Valleytronics, harnessing the valley degree of freedom in the momentum space, is a potential energy-efficient approach for information encoding, manipulation, and storage. Valley degree of freedom exists in a few conventional semiconductors, but recently the emerging 2D materials, such as monolayer transition-metal dichalcogenides (TMDs), are considered more ideal for valleytronics, due to the additional protection from spin-valley locking enabled by their inversion symmetry breaking and large spin-orbit coupling. However, current limitations in the valley lifetime, operation temperature, and light-valley conversion efficiency in existing materials encumber the practical applications of valleytronics.
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