准一维多电子系统的结构变化：从线性到锯齿形及以后
Structural changes in quasi- 1D many-electron systems: from linear to zig-zag and beyond
摘要：
在非限制局域自旋密度近似下，用密度泛函方法研究了被正电荷圆柱分布限制在准一维几何中的多电子系统。我们的调查一直集中在低密度制度，其中电子被本地化。结果揭示了各种各样的不同的电荷和自旋配置，包括线性和锯齿形链，单链和双链螺旋，和扭曲链的二聚体。自旋-自旋耦合从相对高密度的弱反铁磁转变为我们计算中考虑的最低密度的弱铁磁。通过分析自洽势的径向依赖性和计算低能简谐激发的色散关系，研究了局域电荷线性链的稳定性。
英文摘要：
Many-electron systems confined to a quasi-1D geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have been focused on the low density regime, in which electrons are localised. The results reveal a wide variety of different charge and spin configurations, including linear and zig-zag chains, single and double-strand helices, and twisted chains of dimers. The spin-spin coupling turns from weakly anti-ferromagnetic at relatively high density, to weakly ferromagnetic at the lowest densities considered in our computations. The stability of linear chains of localised charge has been investigated by analysing the radial dependence of the self-consistent potential and by computing the dispersion relation of low-energy harmonic excitations.
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