2024/03/14 by Peng Cheng, Sougata Mardanya, Peng, Cheng +14
Materials Science · Physics and Astronomy · #2D Materials and Applications #Advanced Condensed Matter Physics #FOS: Physical sciences #Iron-based superconductors research #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.2403.09831
openalex publication_date 2024/03/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31
The Kitaev interaction, found in candidate materials such as α-RuCl3, occurs through the metal (M)-ligand (X)-metal (M) paths of the edge-sharing octahedra because the large spin-orbit coupling (SOC) on the metal atoms activates directional spin interactions. Here, we show that even in 3d transition-metal compounds, where the SOC of the metal atom is negligible, heavy ligands can induce bond-dependent Kitaev interactions. In this work, we take as an example the 3d transition-metal chalcogenophosphate NiPSe3 and show that the key is found in the presence of a sizable SOC on the Se p orbital, one which mediates the super-exchange between the nearest-neighbor Ni sites. Our study provides a pathway for engineering enhanced Kitaev interactions through the interplay of SOC strength, lattice distortions, and chemical substitutions.