Magnetism and spin entropy in Ru doped Na0.5CoO2
文献信息
M. H. N. Assadi, H. Katayama-Yoshida
The effect of Ru doping on the magnetic coupling among Co ions and on the Seebeck effect in Na0.5CoO2 was systematically studied using density functional theory. It was found that the Ru dopant takes the 4+ oxidation state and replaces a Co4+ ion. In addition, the remaining Co4+ ions in Na0.5CoO2:Ru were stabilized in a low spin state. Magnetically, the Ru dopants couple in a ferrimagnetic manner with Co ions in the host lattice. Due to the higher electronic degeneracy of Ru4+ dopants, the Seebeck coefficient in Na0.5CoO2 is predicted to be higher than that of the pristine compound.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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