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An instability condition for the Hartree–Fock solution of the infinite one‐dimensional system with two‐crossing bands. I. Singlet‐instability check of metallic carbon nanotube
Author(s) -
Tanaka Kazuyoshi,
Okada Mayumi,
Huang Yuanhe,
Yoshii Takao,
Ito Akihiro
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)76:4<574::aid-qua7>3.0.co;2-c
Subject(s) - instability , carbon nanotube , brillouin zone , hartree–fock method , singlet state , nanotube , chemistry , atomic physics , physics , molecular physics , condensed matter physics , nanotechnology , quantum mechanics , materials science , excited state
An instability condition is derived for the Hartree–Fock solution so that it can be applied to the system in which the highest occupied and the lowest unoccupied bands cross at the in‐between point in the Brillouin zone. The instability check developed here is further applied to a metallic single‐walled carbon nanotube having the two‐crossing bands toward prediction of its instability. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 574–582, 2000