Abstract
A series of DFT calculations for two layered compounds with honeycomb lattice—α-TiCl3 and α-TiBr3 has been performed. It was shown that the symmetric SU(4) spin-orbital model recently proposed for d 1 systems 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-TiCl3 and α-TiBr3.
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