Theoretical calculation of the vibrational modes in Ge_(46) clatherate and releted M_xGa_yGe_(46-y) type clatherates

机译：Ge_（46）克拉托特和重复制的振动模式的理论计算releded m_xga_yge_（46-y）型克拉托

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We have calculated theoretically the vibrational modes of the type-I Ge_(46) clathrate and some related Zintl phass structures M_xGa_yGe_(46-y) using ab initio density functinal theory. The vibrational modes of pure Ge_(46) (without guest species) are compared to the M_xGa_yGe_(46-y) structures, and it is found that small metal atoms (e.g. Na) have vanishing restoring force in the large cage, while the larger alkali-earth metal Ba has a restoring force constant less than 10

机译：我们使用AB Initio密度Functinal理论计算了IGE-I Ge_（46）Clathrate和一些相关Zintl Phass结构M_XGA_YGE_（46-Y）的振动模式。与M_XGA_YGE_（46-Y）结构进行比较纯GE_（46）（没有客管物种）的振动模式，并发现小金属原子（例如NA）在大笼子里消失了恢复力，而较大的金属原子碱土金属BA的恢复力恒定小于10

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《Symosium on thermoelectric materials - the next generation materials for small-scale refrigeration and power generation applications》|1999年||共6页
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Jianjun Dong; Otto F.Sankey; A.A.Demkov; Ganesk K.Ramachandran; Jan Gryko; Paul McMillan; Wolfgang windl; Materials Research Society;
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Theoretical calculation of the vibrational modes in Ge_(46) clatherate and releted M_xGa_yGe_(46-y) type clatherates

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