%0 Journal Article %1 PhysRevB.102.165103 %A Murugesan, R. %A Eldeeb, M. S. %A Yehia, M. %A Büchner, B. %A Kataev, V. %A Janson, O. %A Hozoi, L. %D 2020 %I American Physical Society %J Phys. Rev. B %K b %N 16 %P 165103 %R 10.1103/PhysRevB.102.165103 %T Interplay of electron correlations, spin-orbit couplings, and structural effects for Cu centers in the quasi-two-dimensional magnet InCu$_2/3$V$_1/3$O$_3$ %U https://link.aps.org/doi/10.1103/PhysRevB.102.165103 %V 102 %X Less common ligand coordination of transition-metal centers is often associated with peculiar valence-shell electron configurations and outstanding physical properties. One example is the Fe+ ion with linear coordination, actively investigated in the research area of single-molecule magnetism. Here we address the nature of 3d9 states for Cu2+ ions sitting in the center of trigonal bipyramidal ligand cages in the quasi-two-dimensional honeycomb compound InCu2/3V1/3O3, whose unusual magnetic properties were intensively studied in the recent past. In particular, we discuss the interplay of structural effects, electron correlations, and spin-orbit couplings in this material. A relevant computational finding is a different sequence of the Cu (xz, yz) and (xy, x2−y2) levels compared to existing electronic-structure models, which has implications for the interpretation of various excitation spectra. Spin-orbit interactions, both first- and second-order, turn out to be stronger than previously assumed, suggesting that rather rich single-ion magnetic properties can in principle be achieved also for the 3d9 configuration by properly adjusting the sequence of crystal-field states for such less usual ligand coordination.

@article{PhysRevB.102.165103, abstract = {Less common ligand coordination of transition-metal centers is often associated with peculiar valence-shell electron configurations and outstanding physical properties. One example is the Fe+ ion with linear coordination, actively investigated in the research area of single-molecule magnetism. Here we address the nature of 3d9 states for Cu2+ ions sitting in the center of trigonal bipyramidal ligand cages in the quasi-two-dimensional honeycomb compound InCu2/3V1/3O3, whose unusual magnetic properties were intensively studied in the recent past. In particular, we discuss the interplay of structural effects, electron correlations, and spin-orbit couplings in this material. A relevant computational finding is a different sequence of the Cu (xz, yz) and (xy, x2−y2) levels compared to existing electronic-structure models, which has implications for the interpretation of various excitation spectra. Spin-orbit interactions, both first- and second-order, turn out to be stronger than previously assumed, suggesting that rather rich single-ion magnetic properties can in principle be achieved also for the 3d9 configuration by properly adjusting the sequence of crystal-field states for such less usual ligand coordination.}, added-at = {2023-11-02T17:40:27.000+0100}, author = {Murugesan, R. and Eldeeb, M. S. and Yehia, M. and B\"uchner, B. and Kataev, V. and Janson, O. and Hozoi, L.}, biburl = {https://www.bibsonomy.org/bibtex/260cfaca3e00ff4291cb88cf36c87ad67/ctqmat}, day = 5, doi = {10.1103/PhysRevB.102.165103}, interhash = {a1e631ab4d5cdc369d0290ff0c5f6b54}, intrahash = {60cfaca3e00ff4291cb88cf36c87ad67}, journal = {Phys. Rev. B}, keywords = {b}, month = {10}, number = 16, numpages = {6}, pages = 165103, publisher = {American Physical Society}, timestamp = {2023-11-02T17:42:15.000+0100}, title = {Interplay of electron correlations, spin-orbit couplings, and structural effects for Cu centers in the quasi-two-dimensional magnet InCu$_{\mathbf{2/3}}$V$_{\mathbf{1/3}}$O$_{\mathbf{3}}$}, url = {https://link.aps.org/doi/10.1103/PhysRevB.102.165103}, volume = 102, year = 2020 }