Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2004-09-03
Physics
Condensed Matter
Strongly Correlated Electrons
Journal of the Physical Society of Japan, in press
Scientific paper
10.1143/JPSJ.73.3149
Control of intramolecular spin alignment is studied theoretically in a model of polyene-based molecular magnets in which delocalized $\pi$ electrons are coupled with localized radical spins. In a previous paper [Phys. Rev. Lett. 90 (2003) 207203], we have demonstrated that charge doping is an effective way to realize controllable high-spin in the $\pi$-conjugated molecular magnets. In this paper, we clarify the dependence of spin-alignment on the exchange interaction between the localized spin and $\pi$ electron and the electron-electron interactions. The antiferromagnetic exchange interaction plays a role different from the ferromagnetic counterpart in doped molecules. To understand complex interplay of charge and spin degrees of freedom in the doped systems, we carry out a systematic study on the phase diagram of spin alignment in the parameter space. The mechanism of the spin alignment is discussed based on the spin densities of $\pi$ electrons. The calculated results are consistent with experiments, providing a theoretical basis for the control of spin alignment.
Abe Shuji
Huai Ping
Shimoi Yukihiro
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