A systematic approach to determine the spectral characteristics of molecular magnets

Abstract

We devise a formalism to investigate in a systematic way the spectroscopic magnetic excitations in molecular magnets. This consists in introducing a bilinear spin Hamiltonian that allows for discrete coupling parameters accounting for distinct spin coupling mechanisms among the constituent magnetic ions, as well as the influence of the nonmagnetic ions in the system. The model is applied to explore the magnetic excitations of the trimeric magnetic compounds ${\mathrm{A}}_3\mathrm{C}{\mathrm{u}}_3(\mathrm{P}{\mathrm{O}}_4{)}_4$ $(\mathrm{A}=\mathrm{Ca},\mathrm{Sr},\mathrm{Pb})$ and the tetrameric molecular magnet $\mathrm{N}{\mathrm{i}}_4\mathrm{M}{\mathrm{o}}_{12}$. Our results are in a very good agreement with the available experimental data: For all trimers ${\mathrm{A}}_3\mathrm{C}{\mathrm{u}}_3(\mathrm{P}{\mathrm{O}}_4{)}_4$, calculations reveal the existence of one thin energy band referring to the flatness of observed excitation peaks. Moreover for the tetramer $\mathrm{N}{\mathrm{i}}_4\mathrm{M}{\mathrm{o}}_{12}$, we concluded that the magnetic excitations may be traced back to the specific geometry and complex chemical structure of the exchange bridges leading to the splitting and broadness of the peaks centered about 0.5 meV and 1.7 meV.

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