corner
corner
APS » Journals » Phys. Rev. B » Volume 60 » Issue 3
< Previous Article | Next Article >

Phys. Rev. B 60, 1441–1443 (1999)

Ab initio calculation of titanium silicon carbide

Download: PDF (86 kB) Buy this article Export: BibTeX or EndNote (RIS)

Zhimei Sun and Yanchun Zhou*
Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110015, People’s Republic of China

Received 29 December 1998; published in the issue dated 15 July 1999

The electronic structure and properties of the layered ceramic Ti3SiC2 have been examined by ab initio linear combination of atomic orbital calculations. With the calculated results we predict that the electronic conductivity of Ti3SiC2 is metallic and anisotropic. The major factors governing the electronic properties are hybridized Ti 3d, Si 3p, and C 2p states and the p-d bonding stabilizes the structure.

© 1999 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.60.1441
DOI:
10.1103/PhysRevB.60.1441
PACS:
71.20.Gj

*Author to whom correspondence should be addressed. Present address: Ceramic and Composite Department, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110015, P.R. China. FAX: +86-24-23891320. Electronic address: yczhou@imr.ac.cn

 
< Previous Article | Next Article >