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Electronic structure of KTi(SO4)2•H2O: An S=½ frustrated chain antiferromagnet

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Kasinathan,  Deepa
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Janson,  O.
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Rosner,  H.
Helge Rosner, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Kasinathan, D., Koepernik, K., Janson, O., Nilsen, G. J., Piatek, J. O., Ronnow, H. M., et al. (2013). Electronic structure of KTi(SO4)2•H2O: An S=½ frustrated chain antiferromagnet. Physical Review B, 88(22): 224410, pp. 1-9. doi:10.1103/PhysRevB.88.224410.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0017-C056-0
Abstract
The compound KTi(SO4)(2)center dot H2O was recently reported as a quasi-one-dimensional spin-1/2 compound with competing antiferromagnetic nearest-neighbor exchange J(1) and next-nearest-neighbor exchange J(2) along the chain with a frustration ratio alpha = J(2)/J(1) approximate to 0.29 [G. J. Nilsen, H. M. Ronnow, A. M. Lauchli, F. P. A. Fabbiani, J. Sanchez-Benitez, K. V. Kamenev, and A. Harrison, Chem. Mater. 20, 8 (2008)]. Here, we report a microscopically based magnetic model for this compound derived from density functional theory (DFT) based electronic structure calculations along with respective tight-binding models. Our (LSDA+U-d) calculations confirm the quasi-one-dimensional nature of the system with antiferromagnetic J(1) and J(2), but suggest a significantly larger frustration ratio alpha(DFT) approximate to 0.94-1.4, depending on the choice of U-d and structural parameters. Based on transfer matrix renormalization group (TMRG) calculations we find alpha(TMRG) = 1.5. Due to an intrinsic symmetry of the J(1)-J(2) model, our larger frustration ratio alpha is also consistent with the previous thermodynamic data. To identify the frustration ratio alpha unambiguously, we propose performing high-field magnetization and low-temperature susceptibility measurements.