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中国物理学会期刊

氢链中的Peierls机理(Ⅱ)——电子关联对Peierls不稳定性的影响

CSTR: 32037.14.aps.41.221

PEIERLS MECHANISM OF HYDROGEN CHAIN (Ⅱ)——THE DEPENDENCE OF THE PEIERLS INSTABILITY ON THE ELECTRON CORRELATION

CSTR: 32037.14.aps.41.221
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  • 本文用相关基函数理论研究电子关联对氢链中Peierls不稳定性的影响,结果发现,电子关联使得氢链中的二聚化程度从0.37au减小为0.32au,这说明电子关联只是减弱但不会完全破坏氢链中的Peierls不稳定性,本理论表明,在电子相互作用下链状体系中的Peierls机理依然成立。

     

    We use the correlated basis functions method to explore the problem of the Pe-ierls instability due to the electron correlation in hydrogen chain. Our thory shows that the bond alternation is reduced from 0.37 (au) to 0.32 (au) by the electron correlation, but the Peierls instability survives under the electron-electron interaction.

     

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