Important role of alkali atoms in A4C60
O. Gunnarsson(1), S.C. Erwin(2), E. Koch(3), R.M. Martin(3) ((1), Max-Planck-Institut f\"ur Festk\"orperforschung, Stuttgart, Germany, (2), Complex Systems Theory Branch, Naval Research Laboratory, Washington, (3), Department of Physics, University of Illinios, Urbana)
TL;DR
This paper demonstrates that alkali atoms significantly influence the electronic band structure of A4C60, broadening the t1u band by over 40%, contrasting with their role in A3C60.
Contribution
It reveals the crucial impact of alkali atom positioning on the electronic properties of A4C60, highlighting differences from A3C60.
Findings
Alkali atoms broaden the t1u band by over 40%.
The position of alkali atoms affects the band structure.
A4C60's electronic properties differ markedly from A3C60.
Abstract
We show that hopping via the alkali atoms plays an important role for the t1u band of A4C60 (A=K, Rb), in strong contrast to A3C60. Thus the t1u band is broadened by more than 40 % by the presence of the alkali atoms. The difference between A4C60 and A3C60 is in particular due to the less symmetric location of the alkali atoms in A4C60.
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