ROLE OF ALKALI ATOMS IN A(4)C(60)

Citation
O. Gunnarsson et al., ROLE OF ALKALI ATOMS IN A(4)C(60), Physical review. B, Condensed matter, 57(4), 1998, pp. 2159-2162
Citations number
23
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
57
Issue
4
Year of publication
1998
Pages
2159 - 2162
Database
ISI
SICI code
0163-1829(1998)57:4<2159:ROAAIA>2.0.ZU;2-H
Abstract
We show that hopping via alkali atoms plays an important role for the t(1u) band of A(4)C(60) (A = K, Rb), in strong contrast to A(3)C(60) T hus the t(1u) band is broadened by more than 40% by the presence of th e alkali atoms. The difference between A(4)C(60) and A(3)C(60) is in p articular due to the less symmetric location of the alkali atoms in A( 4)C(60). We present tight-binding and ab initio band-structure calcula tions to support our conclusions.