文章基本信息

标题：Structural, Elastic, and Electronic Properties of Antiperovskite Chromium-Based Carbides ACCr<sub><b>3</b></sub> (A = Al and Ga)
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作者：D. F. Shao ; W. J. Lu ; S. Lin 等
期刊名称：Advances in Condensed Matter Physics
印刷版ISSN：1687-8108
电子版ISSN：1687-8124
出版年度：2013
卷号：2013
DOI：10.1155/2013/136274
出版社：Hindawi Publishing Corporation
摘要：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 calculated formation energies show that AlCCr3 and GaCCr3 can be synthesized at ambient pressure and are stable with nonmagnetic ground states. Based on the calculation of elastic constants, some elastic, mechanical, and thermal parameters are derived and discussed. AlCCr3 and GaCCr3 show ductile natures and may have similar thermal properties. From the analysis of the electronic structures, it was found that there are electron and hole bands that cross the Fermi level for AlCCr3 and GaCCr3, indicating multiple-band natures. The Fermi level locates at the vicinity of the density of states (DOSs) peak, which leads to a large DOS at Fermi level dominated by Cr-3d electrons. The band structures of AlCCr3 and GaCCr3 are very similar to those of the superconducting antiperovskite MgCNi3. The similarity may make AlCCr3 and GaCCr3 behave superconductively, which needs to be further investigated in theoretical and experimental studies.