First-principles study of the ortho-KC60 polymer

Authors
Ogitsu, T Briere, TM Kusakabe, K Tsuneyuki, S Tateyama, Y
Citation
T. Ogitsu et al., First-principles study of the ortho-KC60 polymer, PHYS REV B, 58(20), 1998, pp. 13925-13930
Citations number
22
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B-CONDENSED MATTER
ISSN journal
01631829 → ACNP
Volume
58
Issue
20
Year of publication
1998
Pages
13925 - 13930
Database
ISI
SICI code
0163-1829(19981115)58:20<13925:FSOTOP>2.0.ZU;2-0
Abstract
We present results of first-principles band calculations as well as structu ral optimization of the orthorhombic KC60 polymer. Our band dispersion is s ignificantly anisotropic, and different from previous band calculations. Th e character of the conduction band is explained in terms of linear combinat ions of the molecular orbitals of I-h C-60 and a perturbation coming from t he polymerization. [S0163-1829(98)05944-X].