Buldum, Alper

Fong, C. Y.

Ping Lu, Jian

The structural and electronic properties of germanium
clathrates Ge46 and K
8Ge46 are studied by first principles
calculations within the local density approximation. The
equilibrium structures are obtained by ab initio pseudopotential calculation combined with dynamic minimizations. The
clathrate structure is found as a low energy phase for germanium. The electronic band structures for Ge46 clathrates are
calculated and the band gap is found to be considerably large
r
than that of the diamond phase. Due to the effect of pentagonal rings, strong similarity in electronic properties between
clathrate and Ge24 fullerene structure are found. The effect of
doping clathrate cages with metal atoms are examined. The K8Ge46 clathrate is found to be metallic with the conduction
bands only slightly modified by K dopant

Zhao, J.

Lu, Jianping

Carolina Digital Repository

Structural and electronic properties of germanium clathrates Ge 46 and K 8 Ge 46

https://cdr.lib.unc.edu/downloads/1r66j931m

Structural and electronic properties of germanium clathrates Ge 46 and K 8 Ge 46

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