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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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2013-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2013/136274 |
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