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.
%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
}