卤素桥接混合价含金属络合物中的对角与非对角电子—晶格耦合(英文)

The Site-Diagonal and Site-off-Diagonal Electron-Lattice Coupling in Halogen-Bridged Mixed-Valence Metal Complexes

本文研究准一维卤素桥接混合价含过渡金属络合物(HMMC's)中的对角和非对角电子—晶格耦合.利用Green函数方法首次计算了非对角电子—晶格耦合对极化子结合能的影响.结果表明,当同时包括对角和非对角耦合时,这种物质的基态将是电荷密度波(CDW)和键序波(BOW)共存,而以前的研究者都认为在这种物质中只存在电荷密度波(CDW).

The site-diagonal and site-off-diagonal electron-lattice coupling in quasi-one-dimensional halogen-bridged mixed-valence metal complexes (HMMC's) are investigated. The effects of off-diagonal coupling on polaronic binding energy are firstly calculated by using Green's function. Our results show that the ground state when including the diagonal and off-diagonal coupling at the same time, is coexisting charge density wave (CDW) with bond order wave (BOW).