%0 Journal Article %1 PhysRevB.108.L161107 %A Bhattacharyya, Pritam %A Hozoi, Liviu %A Nishimoto, Satoshi %A Stahl, Quirin %A Geck, Jochen %A Bogdanov, Nikolay A. %D 2023 %I American Physical Society %J Phys. Rev. B %K b %N 16 %P L161107 %R 10.1103/PhysRevB.108.L161107 %T Maximized K/J ratio and cubiclike j$_eff=\frac12$ moments in a noncubic environment in alpha-RuCl$_3$ under pressure %U https://link.aps.org/doi/10.1103/PhysRevB.108.L161107 %V 108 %X Maximization of the ratio between Kitaev and residual Heisenberg interactions is a major goal in the current research on Kitaev-Heisenberg magnets. Here we investigate Kitaev-Heisenberg exchange in a recently discovered crystalline phase of α−RuCl3 under pressure—it displays unusually high symmetry, with only one type of Ru-Ru links and uniform Ru-Cl-Ru bond angles of ≈93∘. Using quantum chemical calculations, we find a very small nearest-neighbor Heisenberg J, which yields a K/J ratio between Kitaev and Heisenberg exchange as large as ∼100. We also find that this is associated with vanishingly small d-shell trigonal splittings, i.e., minimal departure from ideal jeff=1/2 moments. This reconfirms RuCl3 as a most promising platform for materializing the much sought-after Kitaev spin-liquid phase and should stimulate further experiments under strain and pressure.

@article{PhysRevB.108.L161107, abstract = {Maximization of the ratio between Kitaev and residual Heisenberg interactions is a major goal in the current research on Kitaev-Heisenberg magnets. Here we investigate Kitaev-Heisenberg exchange in a recently discovered crystalline phase of α−RuCl3 under pressure—it displays unusually high symmetry, with only one type of Ru-Ru links and uniform Ru-Cl-Ru bond angles of ≈93∘. Using quantum chemical calculations, we find a very small nearest-neighbor Heisenberg J, which yields a K/J ratio between Kitaev and Heisenberg exchange as large as ∼100. We also find that this is associated with vanishingly small d-shell trigonal splittings, i.e., minimal departure from ideal jeff=1/2 moments. This reconfirms RuCl3 as a most promising platform for materializing the much sought-after Kitaev spin-liquid phase and should stimulate further experiments under strain and pressure.}, added-at = {2023-12-11T13:25:44.000+0100}, author = {Bhattacharyya, Pritam and Hozoi, Liviu and Nishimoto, Satoshi and Stahl, Quirin and Geck, Jochen and Bogdanov, Nikolay A.}, biburl = {https://www.bibsonomy.org/bibtex/2fd9d1cf4283120f0f1d899f93ce98e0a/ctqmat}, day = 23, doi = {10.1103/PhysRevB.108.L161107}, interhash = {6430ef60372ef162b88b1f8a28a70911}, intrahash = {fd9d1cf4283120f0f1d899f93ce98e0a}, journal = {Phys. Rev. B}, keywords = {b}, month = {10}, number = 16, numpages = {5}, pages = {L161107}, publisher = {American Physical Society}, timestamp = {2023-12-13T11:22:34.000+0100}, title = {Maximized K/J ratio and cubiclike j$_{\text{eff}}=\mathbf{\frac{1}{2}}$ moments in a noncubic environment in alpha-RuCl$_{\mathbf{3}}$ under pressure}, url = {https://link.aps.org/doi/10.1103/PhysRevB.108.L161107}, volume = 108, year = 2023 }