Ionic metal KxC60: Cohesion and energy bands.
Ionic metal KxC60: Cohesion and energy bands.
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离子金属 KxC60：内聚力和能带。
DOI：
10.1103/physrevb.44.11536
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发表时间：
1991
期刊：
影响因子：
--
通讯作者：
Atsushi Oshiyama
中科院分区：
文献类型：
--
作者：
Susumu Saito;Atsushi Oshiyama
微观总能量电子结构计算K{sub {ital x}}C{sub 60}表明，固体C{sub 60}弱键通过货车德瓦尔斯力转化为强凝聚的{ital离子} {ital金属}，其中马德隆和动能有助于其大的内聚能和体积模量。我们还发现，K掺杂诱导晶格收缩，导致非刚性能带修改。发现K{sub 3}C{sub 60}的费米能级位于态密度的峰值附近。
Microscopic total-energy electronic-structure calculations for K{sub {ital x}}C{sub 60} show that solid C{sub 60} weakly bonded via van der Waals forces is transformed upon potassium doping into a strongly condensed {ital ionic} {ital metal} in which both Madelung and kinetic energies contribute to its large cohesive energy and bulk modulus. We also find that K doping induces lattice contraction which results in nonrigid energy-band modification. The Fermi level for K{sub 3}C{sub 60} is found to be located close to a peak of the density of states.