Structural, Elastic, and Electronic Properties of Antiperovskite Chromium-Based Carbides ACCr3 (A = Al and Ga)

We theoretically investigated antiperovskite chromium-based carbides ACCr3 through the first-principles calculation based on density functional theory (DFT). The structure optimization shows that the lattice parameter of ACCr3 is basically proportional to the radius of A-site elements. The calculate...

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Bibliographic Details

Published in:	Advances in Condensed Matter Physics
Main Authors:	D. F. Shao, W. J. Lu, S. Lin, P. Tong, Y. P. Sun
Format:	Article
Language:	English
Published:	Wiley 2013-01-01
Online Access:	http://dx.doi.org/10.1155/2013/136274