Journal
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volume 72, Issue 8, Pages 954-956Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2011.05.003
Keywords
Ceramics; Crystal structure; Electrical properties
Funding
- Program for Changjiang Scholars, the Innovative Research Team in University
- National Science Foundation of China (NSFC) [1002042]
- Talented Scientific Foundation [RC1038]
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The structural and electronic properties of ternary layered Ta2AlC ceramics have been studied using the first-principle method based on the density-functional theory. We have obtained the equilibrium lattice parameters and the equilibrium atomic positions in the unit cell. The equilibrium lattice parameters are computed to be a = b = 3.15 angstrom and c = 13.95 angstrom. The internal coordinates of Ta are determined to be (1/3, 2/3, 0.092). The band structure and density of states reveal that Ta2AlC is an electronic conductor. The charge density distribution shows that the Ta and C atoms form a strong Ta-C-Ta covalently bonded chain. (C) 2011 Elsevier Ltd. All rights reserved.
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