THEORETICAL-MODEL AND NUMERICAL-CALCULATIONS FOR A QUASI-ONE-DIMENSIONAL ORGANIC FERROMAGNET
THEORETICAL-MODEL AND NUMERICAL-CALCULATIONS FOR A QUASI-ONE-DIMENSIONAL ORGANIC FERROMAGNET
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DOI：
10.1103/physrevb.49.3916
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发表时间：
1994-02-01
影响因子：
3.7
通讯作者：
YAO, KL
中科院分区：
文献类型：
--
作者：
FANG, Z;LIU, ZL;YAO, KL
提出了一个理论模型来描述准一维有机铁磁体聚BIPO。与Ovchinnikov的模型不同，我们考虑一维系统中π电子的循环性、强电子-声子相互作用以及电子-电子相关性。在平均场理论和哈特里近似中，考虑到完全晶格弛豫，建立了一组自洽迭代方程来研究 pi 电子对有机材料中铁磁序的影响。我们的计算结果表明系统的基态是稳定的铁磁态。在铁磁基态下，π电子的能级将根据不同的自旋分裂。然而，由于晶格的佩尔斯畸变，所有π电子将形成反铁磁自旋密度波链。
A theoretical model is proposed to describe the quasi-one-dimensional organic ferromagnet polyBIPO. Different from Ovchinnikov's model, we consider the itineracy of pi electrons, the strong electron-phonon interaction, and electron-electron correlation in a one-dimensional system. Within the mean-field theory and Hartree approximation, allowing for full lattice relaxation, a set of self-consistent iterative equations is established to study the effects of pi electrons on the ferromagnetic order in the organic materials. The results of our calculations show that the ground state of the system is a stable ferromagnetic state. In the ferromagnetic ground state, the energy levels of the pi electrons will split off with respect to different spins. However, owing to the Peierls distortion of the lattice, all of the pi electrons will form an antiferromagnetic spin-density-wave chain.