Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physrevb.52.11266 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Reliable Diradical Characterization via Precise Singlet-Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals.
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721-0041, United States.
Accurately calculating the diradical character () of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space second-order perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet-triplet energy gaps () and values in Thiele, Chichibabin, and Müller analogous diradicals. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both and values.
View Article and Find Full Text PDFProximity-Induced Superconductivity in Ferromagnetic FeGeTe and Josephson Tunneling through a van der Waals Heterojunction.
ACS Nano
January 2025
International Center for Quantum Design of Functional Materials (ICQD), Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China.
Synergy between superconductivity and ferromagnetism may offer great opportunities in nondissipative spintronics and topological quantum computing. Yet at the microscopic level, the exchange splitting of the electronic states responsible for ferromagnetism is inherently incompatible with the spin-singlet nature of conventional superconducting Cooper pairs. Here, we exploit the recently discovered van der Waals ferromagnets as enabling platforms with marvelous controllability to unravel the myth between ferromagnetism and superconductivity.
View Article and Find Full Text PDFThe effects of age and other individual factors on radiation induced ESR signals from fingernails.
Front Public Health
January 2025
Department of Radiation Biophysics, Research Institute for Radiation Biology and Medicine (RIRBM), Hiroshima University, Hiroshima, Japan.
Biodosimetry is crucial for assessing ionizing radiation exposure to guide medical responses. Electron spin resonance (ESR) spectroscopy using fingernails can be effectively used for both occupational and public dose assessments in radiological accidents because of their accessibility and ability to retain stable radiation-induced free radicals. However, despite two decades of research, challenges remain in achieving accurate fingernail dosimetry, mainly owing to the variation in ESR signals among individuals.
View Article and Find Full Text PDFIntegrating hyperspectrograms with class modeling techniques for the construction of an effective expert system: Quality control of pharmaceutical tablets based on near-infrared hyperspectral imaging.
J Pharm Biomed Anal
January 2025
Institute of Chemistry, University of Silesia in Katowice, 9 Szkolna Street, Katowice 40-006, Poland; SPIN-Lab Centre for Microscopic Studies on Matter, University of Silesia in Katowice, 75 Pulku Piechoty Street 1, Chorzow 41-500, Poland. Electronic address:
Near-infrared hyperspectral imaging (NIR-HSI) integrated with expert systems can support the monitoring of active pharmaceutical ingredients (APIs) and provide effective quality control of tablet formulations. However, existing quality control methods usually test a limited number of variability sources affecting the final product. This study examines the potential of NIR-HSI (in the spectral range of 935.
View Article and Find Full Text PDFSignatures of longitudinal spin pumping in a magnetic phase transition.
Nature
January 2025
Department of Physics, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Korea.
A particle current generated by pumping in the absence of gradients in potential energy, density or temperature is associated with non-trivial dynamics. A representative example is charge pumping that is associated with the quantum Hall effect and the quantum anomalous Hall effect. Spin pumping, the spin equivalent of charge pumping, refers to the emission of a spin current by magnetization dynamics.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!