DMRG Approach to a Molecular-Based Bimetallic Chain Containing Re(IV) and Cu(II) Ions

P. Sobczaka, A. Barasińskib, R. Matysiakc, A. Drzewińskib, G. Kamieniarza, A. Bieńkod and J. Mrozińskid aFaculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland bInstitute of Physics, University of Zielona Góra, Prof. Z. Szafrana 4a, 65-516 Zielona Góra, Poland cInstitute of Engineering and Computer Education, University of Zielona Góra, Prof. Z. Szafrana 4, 65-516 Zielona Góra, Poland dFaculty of Chemistry, University of Wrocław, F. Joliot-Curie 14, 50-383 Wrocław, Poland

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The bimetallic chain complex [Cu(tren)]ReCl6 is numerically analysed on the basis of the anisotropic quantum Heisenberg model without the mean-field corrections by the density-matrix renormalization group approach. The high accuracy results of our simulations have been fitted to the corresponding experimental susceptibility data above the crossover regime. The set of model parameters comprising the strength of antiferromagnetic couplings, the single-ion anisotropy term and the corresponding g factors have been found: J/kB = 3.5 ± 0.5 K, D/kB = 35 ± 5 K, gCu = 2.07 ± 0.05 and gRe = 1.73 ± 0.01.

DOI: 10.12693/APhysPolA.118.975 PACS numbers: 75.50.Xx, 75.10.Jm, 02.70.Rr