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Updated: Oct 19, 2025
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Dimerization in α-TiCl3and α-TiBr3: the DFT study
Vladimir V Gapontsev1, Daria D Gazizova1, Sergey V Streltsov1,2
1M.N. Miheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 620137, Ekaterinburg, Russia.
Abstract:
A series of DFT calculations for two layered compounds with honeycomb lattice-α-TiCl3and α-TiBr3has been performed. It was shown that the symmetric SU(4) spin-orbital model recently proposed ford1systems with honeycomb lattice cannot be realized in these titanates because they dimerize in the low temperature phase. This explains experimentally observed drop in magnetic susceptibility of α-TiBr3. Our results also suggest formation of valence-bond liquid state in the high-temperature phase of α-TiCl3and α-TiBr3.
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