Strong magnetic frustration and anti-site disorder causing spin-glass behavior in honeycomb Li2RhO3

• Published in: Scientific reports Vol. 5; no. 1; p. 14718
• Main Authors: Katukuri, Vamshi M., Nishimoto, Satoshi, Rousochatzakis, Ioannis, Stoll, Hermann, van den Brink, Jeroen, Hozoi, Liviu
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 05.10.2015; Nature Publishing Group
• Subjects: 119/118; 639/766/119/995; 639/766/119/997; Anisotropy; Crystals; Humanities and Social Sciences; Ligands; Magnetic properties; multidisciplinary; Oxides; Science
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/srep14718

With large spin-orbit coupling, the electron configuration in d -metal oxides is prone to highly anisotropic exchange interactions and exotic magnetic properties. In 5 d 5 iridates, given the existing variety of crystal structures, the magnetic anisotropy can be tuned from antisymmetric to symmetric Kitaev-type, with interaction strengths that outsize the isotropic terms. By many-body electronic-structure calculations we here address the nature of the magnetic exchange and the intriguing spin-glass behavior of Li 2 RhO 3 , a 4 d 5 honeycomb oxide. For pristine crystals without Rh-Li site inversion, we predict a dimerized ground state as in the isostructural 5 d 5 iridate Li 2 IrO 3 , with triplet spin dimers effectively placed on a frustrated triangular lattice. With Rh-Li anti-site disorder, we explain the observed spin-glass phase as a superposition of different, nearly degenerate symmetry-broken configurations.