The electronic structure of transition metal Laves phases
The electronic structure of transition metal Laves phases
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DOI：
10.1088/0305-4608/5/11/017
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发表时间：
1975-11
期刊：
影响因子：
--
通讯作者：
R. Haydock;R. Johannes
中科院分区：
文献类型：
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作者：
R. Haydock;R. Johannes
通过考虑共带模型合金，探讨了AB2过渡金属合金在三个Laves相内的组织变化趋势。用Haydock，Heine和Kelly(1972)的递推方法计算了这三个相的紧束缚d带态密度。这三个态的总密度是非常相似的、高度尖峰的结构。A位的局域态密度分为成键态和反键态。计算了结合能，发现它们的差异在能带上经历了循环变化，这与态密度的矩有关，从而与结构的层堆积有关。
The problem of understanding AB2 transition metal alloy structural trends within the three Laves phases is approached by considering a common-band model alloy. Tight-binding d band densities of states are calculated for the three phases by the recursion method of Haydock, Heine and Kelly (1972). The three total densities of states are very similar, highly peaked structures. The A site local densities of states show a division into bonding and antibonding states. Cohesive energies are computed and it is found that their differences undergo a cyclic variation across the band, which is related to the moments of the densities of states, and hence to the layer stacking of the structures.