Deutsch
 
Hilfe Datenschutzhinweis Impressum
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT

Freigegeben

Zeitschriftenartikel

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

MPG-Autoren
/persons/resource/persons126681

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

/persons/resource/persons126671

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

/persons/resource/persons126819

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

Externe Ressourcen
Es sind keine externen Ressourcen hinterlegt
Volltexte (beschränkter Zugriff)
Für Ihren IP-Bereich sind aktuell keine Volltexte freigegeben.
Volltexte (frei zugänglich)
Es sind keine frei zugänglichen Volltexte in PuRe verfügbar
Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

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.


Zitierlink: https://hdl.handle.net/11858/00-001M-0000-0017-C056-0
Zusammenfassung
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.