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First-principles study of electronic structure of V_2AlC and V_2AlN

机译：V_2AlC和V_2AlN电子结构的第一性原理研究

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摘要

Electronic structures of the hexagonal V_2AlC and V_2AlN compounds with Cr_2AlC-type structure are studied using the full-potential linearized augmented-plane-waves method within the generalized gradient approximation. The results show that the bonding is due to V-d-(C, N)-p and V-d-Al-p hybridizations, and the V-d-Al-p bonds are stronger in V_2AlN than in V_2AlC. The analysis of the band structure, charge density and total density-of-states at the Fermi level also indicated that V_2AlC and V_2 AlN exhibit metallic electrical conductivity and V_2AlN should be more conductive than V_2AlC. We also find that the replacement of C with N will result in a more stable crystal structure.
机译：在广义梯度近似的范围内，采用全电位线性化增强平面波方法研究了具有Cr_2AlC型结构的六角形V_2AlC和V_2AlN化合物的电子结构。结果表明，键合是由于V-d-（C，N）-p和V-d-Al-p杂化引起的，V_2AlN中的V-d-Al-p键强于V_2AlC。对费米能级的能带结构，电荷密度和总态密度的分析还表明，V_2AlC和V_2AlN具有金属导电性，并且V_2AlN的导电性应高于V_2AlC。我们还发现用N替代C将导致更稳定的晶体结构。

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