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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… Click to show full abstract
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 $$\hbox {KCuF}_3$$KCuF3, the S = 1 spin ladder $$\hbox {Rb}_3\hbox {Ni}_2(\hbox {NO}_3)_7$$Rb3Ni2(NO3)7 compound, and potassium dimanganese trivanadate, $$\hbox {KMn}_2\hbox {V}_3\hbox {O}_{10}$$KMn2V3O10, containing Mn tetramers.
Journal Title: Journal of Electronic Materials
Year Published: 2019
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