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Home  >  Journal list  >  Science and Technology of Advanced Materials  >  Vol.7  No.S1 (2006)  >  pp.S71-S77

Science and Technology of Advanced Materials
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First-principles study of C6B2 and related compounds

Kazuaki Kobayashia,, Masao Araia and Kazuo Yamamotob
aComputational Materials Science Center, National Institute for Materials Science, Namiki 1-1, Tsukuba, Ibaraki 305-0044, Japan
bKanagawa Institute of Technology, 1030 Shimo-ogino, Atsugi, Kanagawa 243-0292, Japan

We calculate the electronic and lattice dynamics properties of hexagonal layered borocarbide-compounds (BC-compounds). All calculated compounds are hypothetical. They consist of C–C and B–C (or B–B) hexagonal layers. The electronic and lattice properties of them are obtained using the first-principles molecular dynamics (FPMD) method. All electronic band structures of them are metallic. They have unoccupied flat bands close to the Fermi level at the AΓ line. Energetically, they are unfavorable in an analysis of cohesive energies. Lattice dynamic of them is calculated in order to investigate lattice stabilities in this study.

C6B2; C7B; Electronic band structure; First principles; Phonon frequency

Received: December 08, 2005 , Revised: March 17, 2006
Accepted: April 06, 2006 , Published online: July 31, 2006
Copyright © 2006 NIMS and Elsevier Ltd All rights reserved.



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