ELECTRON-PHONON INTERACTIONS IN SOLID C36
ELECTRON-PHONON INTERACTIONS IN SOLID C36
复制标题
固体 C36 中的电子-声子相互作用
DOI：
10.1103/physrevlett.81.697
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发表时间：
1998
影响因子：
8.6
通讯作者：
S. Louie
中科院分区：
文献类型：
--
作者：
M. Côté;J. Grossman;M. Cohen;S. Louie
在实验观察到的分子C{sub36}的结构中，我们的计算表明具有D{sub6h}对称性的结构是最有利的两种结构之一。基于这一结果和D{sub6h}有利于形成周期体系的事实，我们提出了一种以C{sub36}富勒烯为基础的新的碳的固相结构。在局域密度近似下，用赝势平面波方法计算了全结构驰豫和电子态密度。与C{sub60}相比，计算的电子-声子相互作用势有很大的提高，导致了比碱掺杂的C{sub60}固体有更高的超导转变温度的可能性。{版权所有}{ital1998}{italthe American Physitive Society}
Among the experimentally observed structures of molecular C{sub 36} , our calculations show that the structure with D{sub 6h} symmetry is one of the two most energetically favorable. Based on this result and the fact that D{sub 6h} is conducive to forming a periodic system, we propose a new solid phase of carbon using C{sub 36} fullerenes as a basis. Full structural relaxations and electronic density of states are evaluated using an {ital ab initio} pseudopotential plane wave method within the local density approximation. The calculated electron-phonon interaction potential is found to be substantially enhanced compared to C{sub 60} , leading to the possibility of larger superconducting transition temperatures than in alkali-doped C{sub 60} solids. {copyright} {ital 1998} {ital The American Physical Society}