Spin molecular-orbit coupling and magnetic properties of the decorated honeycomb layers of Mo3S7(dmit)3 crystals
Jaime Merino,
Anthony C. Jacko,
Amie L. Kohsla,
Arnaud Ralko,
Ben J. Powell
Affiliations
Jaime Merino
Departamento de Física Teórica de la Materia Condensada, Condensed Matter Physics Center (IFIMAC) and Instituto Nicolás Cabrera, Universidad Autónoma de Madrid, Madrid 28049, Spain
Anthony C. Jacko
School of Mathematics and Physics, The University of Queensland, Brisbane, Queensland 4072, Australia
Amie L. Kohsla
School of Mathematics and Physics, The University of Queensland, Brisbane, Queensland 4072, Australia
Arnaud Ralko
Institut Néel, UPR2940, Université Grenoble Alpes et CNRS, Grenoble FR-38042, France
Ben J. Powell
School of Mathematics and Physics, The University of Queensland, Brisbane, Queensland 4072, Australia
We explore the magnetic properties of isolated a − b planes of trinuclear organometallic crystals, Mo3S7(dmit)3, in which an interplay of strong electronic correlations and spin molecular-orbital coupling (SMOC) occurs. The magnetic properties can be described by a XXZ+1200, S = 1 Heisenberg model on a honeycomb lattice with single-spin anisotropy, D, which depends strongly on SMOC. Based on ab initio estimates of SMOC in Mo3S7(dmit)3 crystals, we predict that the honeycomb layers of Mo3S7(dmit)3 are Néel ordered. However, in materials with a greater degree of magnetic frustration, Néel order can give way to a large-D phase.
