Ab initio quasiparticle energy calculations of Ge clusters using the GW approximation

作者：Kikuchi Erm^*; Ishii Soh; Ohno Kaoru

来源：Physical Review B, 2006, 74(19): 195410.

DOI：10.1103/PhysRevB.74.195410

First principles all-electron GW calculations are carried out for Ge-n (n=3-6) clusters. Although the eigenvalues obtained within the local density approximation of the density functional theory are far off the experiment data, the absolute values of GW quasiparticle energy of the highest occupied molecular orbital and the lowest unoccupied molecular orbital are in good agreement with the experimental ionization potentials and electron affinities. For Ge-5 and Ge-6, the change of atomic geometry between the neutral and anion clusters plays a significant role in reproducing the experimental electron affinity. We also show that relativistic effect is not very important for germanium clusters.

• 出版日期2006-11