Calculation of Magnetic Exchange Interactions and Construction of a Spin Model for Low-Dimensional Magnetic Compounds

摘要

Here we present a calculation scheme which allows us to obtain the electronic structure and exchange interaction parameters of low-dimensional magnetic compounds with subsequent construction of the spin model and verification of this model by comparing the simulated thermodynamic properties with experimental data. This scheme is implemented to quasi-one-dimensional (1D) perovskite KCuF3, the S = 1 spin ladder Rb3Ni2(NO3)(7) compound, and potassium dimanganese trivanadate, KMn2V3O10, containing Mn tetramers.