Spin molecular-orbit coupling and magnetic properties of the decorated honeycomb layers of Mo 3 S 7 (dmit) 3 crystals

We explore the magnetic properties of isolated a − b planes of trinuclear organometal-lic crystals, Mo 3 S 7 (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+120 0 , S = 1 Heisenber...

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Bibliographic Details
Published inAIP advances Vol. 8; no. 10
Main Authors Merino, Jaime, Jacko, Anthony C, Khosla, Amie L, Ralko, Arnaud, Powell, Ben J
Format Journal Article
LanguageEnglish
Published American Institute of Physics- AIP Publishing LLC 2018
Subjects
Condensed Matter
Physics
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Summary:We explore the magnetic properties of isolated a − b planes of trinuclear organometal-lic crystals, Mo 3 S 7 (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+120 0 , 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 Mo 3 S 7 (dmit) 3 crystals, we predict that the honeycomb layers of Mo 3 S 7 (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.
ISSN:2158-3226
2158-3226
DOI:10.1063/1.5041341