一维单原子链畸变的驱动力--再论Peierls定理
The driving force behind the distortion of one-dimensional monatomic chains - Peierls theorem revisited
摘要：
具有部分填充的价带的一维单原子链中的畸变的开始被认为是由Peierls定理很好地建立的，该定理将畸变与带隙的形成和随后的能量增益相关联。采用现代总能量方法对锂，钠和碳链的测试情况下，我们揭示了扭曲不是普遍的，但条件之间的平衡扭曲和稳定力。此外，在所研究的所有系统中，电子和离子之间的静电相互作用是畸变的主要驱动力，而不是通常认为的电子带在费米能级处降低。驱动链朝向其对称布置的主要稳定力来自电子动能。这两种力都受到外部条件（例如应力）的影响，因此一维纳米线的不稳定性取决于它们。这为一维金属领域带来了新的视角，并可能为更复杂结构的扭曲提供新的见解。
英文摘要：
The onset of distortion in one-dimensional monatomic chains with partially filled valence bands is considered to be well-established by the Peierls theorem, which associates the distortion with the formation of a band gap and a subsequent gain in energy. Employing modern total energy methods on the test cases of lithium, sodium and carbon chains, we reveal that the distortion is not universal, but conditional upon the balance between distorting and stabilizing forces. Furthermore, in all systems studied, the electrostatic interactions between the electrons and ions act as the main driving force for distortion, rather than the electron band lowering at the Fermi level as is commonly believed. The main stabilizing force which drives the chains toward their symmetric arrangement is derived from the electronic kinetic energy. Both forces are affected by the external conditions, e.g. stress, and consequently the instability of one-dimensional nanowires is conditional upon them. This brings a new perspective to the field of one-dimensional metals, and may shed new light on the distortion of more complex structures.
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