A generalization of the approximated coupled-cluster singles and doubles method and the algebraic diagrammatic construction scheme up to second order to two-component spinors obtained from a relativistic Hartree-Fock calculation is reported. Computational results for zero-field splittings of atoms and monoatomic cations, triplet lifetimes of two organic molecules, and the spin-forbidden part of the UV/Vis absorption spectrum of tris(ethylenediamine)cobalt(III) are presented.
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J Phys Chem C Nanomater Interfaces
January 2025
Center for Quantum Nanoscience, Institute for Basic Science, Seoul 03760, South Korea.
Precise description of the interaction between molecular oxygen and metal surfaces is one of the most challenging topics in quantum chemistry. In this work, we use low-temperature scanning tunneling microscopy (STM) to identify and characterize an adsorption state of molecular oxygen that coordinates to three Ag atoms (μ) on Ag(100). Surprisingly, μ-O cannot be identified as a stable configuration with generalized gradient approximation (GGA)-level density functional theory (DFT) calculations.
View Article and Find Full Text PDFNat Nanotechnol
January 2025
Department of Physics and Astronomy, University of California, Irvine, CA, USA.
Spin-orbit torques enable energy-efficient manipulation of magnetization by electric current and hold promise for applications ranging from non-volatile memory to neuromorphic computing. Here we report the discovery of a giant spin-orbit torque induced by anomalous Hall current in ferromagnetic conductors. This anomalous Hall torque is self-generated as it acts on the magnetization of the ferromagnet that engenders the torque.
View Article and Find Full Text PDFPhys Rev Lett
November 2024
Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
The nonrelativistic spin-splitting (NRSS) of electronic bands in "altermagnets" has sparked renewed interest in antiferromagnets (AFMs) that have no net magnetization. However, altermagnets with collinear and compensated magnetism are not the only type of NRSS AFMs. In this Letter, we identify the symmetry conditions and characteristic signatures of a distinct group of NRSS AFMs that go beyond the description of altermagnets.
View Article and Find Full Text PDFJ Phys Chem Lett
November 2024
Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 United States.
Electron transfer (eT) processes have garnered the attention of chemists and physicists for more than seven decades, and it is commonly believed that the essential features of the electron transfer mechanism are well understood─despite some open questions relating to the efficiency of long-range eT in some systems and temperature effects that are difficult to reconcile with the existing theories. The chiral induced spin selectivity (CISS) effect, which has been studied experimentally since 1999, demonstrates that eT through chiral systems depends on the electron's spin. Attempts to explain the CISS effect by adding spin-orbit coupling to the existing eT theories fails to reproduce the experimental results quantitatively, and it has become evident that the theory for explaining CISS must consider electron-vibration and/or electron-electron interactions.
View Article and Find Full Text PDFJ Phys Condens Matter
October 2024
Department of Applied Physics, Waseda University, Okubo, Shinjuku-ku, Tokyo 169-8555, Japan.
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