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The compound KTi(SO4)2.H2O was recently reported as a quasi one-dimensionalspin 1/2 compound with competing antiferromagnetic nearest neighbor exchange J1and next-nearest neighbor exchange J2 along the chain with a frustration ratioalpha = J2/J1 ~ 0.29 [Chem. Mater. vol. 20, pg. 8 (2008)]. Here, we report amicroscopically based magnetic model for this compound derived from densityfunctional electronic structure calculations along with respectivetight-binding models. Our calculations confirm the quasi one-dimensional natureof the system with antiferromagnetic J1 and J2, but suggest a significantlylarger frustration ratio alpha ~ 1.1 +- 0.2. Based on transfer matrixrenormalization group calculations we found that, due to an intrinsic symmetryof the J1-J2 model, our larger frustration ratio alpha is also consistent withthe previous thermodynamic data. To resolve this issue, we propose performinghigh-field magnetization measurements and low temperature susceptibilitymeasurements which should allow to precisely identify the frustration ratioalpha.

Electronic structure of KTi(SO4)2.H2O - a S=1/2 frustrated chain antiferromagnet