Sodium pyroxene NaTiSi2O6: possible haldane spin-1 chain system.
Using a density functional approach, we study the structural and magnetic properties of the pyrox-ene compound NaTiSi2O6. While all previous workers are taking that NaTiSi2O6 is a quasi-one-dimensional S=1/2 system, our theoretical results indicate that this is a Haldane S=1 chain compound below the phase transition at 210 K. A good agreement is obtained between the calculated and the measured Ti-Ti distances in the dimerized low temperature phase. We present a simple explanation of the flow of the unusual phase transition which is taking place in this compound.
Popović
Zoran S
ZS
INN-Vinca, Lab (020), P.O. Box 522, 11001 Belgrade, Serbia and Montenegro.
Sljivancanin
Zeljko V
ZV
Vukajlović
Filip R
FR