Electronic and bonding properties of TiB2
Electronic and bonding properties of TiB2
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DOI：
10.1016/j.jallcom.2006.08.056
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发表时间：
2007-07
影响因子：
6.2
通讯作者：
Yanfeng Han;Y. Dai;D. Shu;Jun Wang;Bao-de Sun
中科院分区：
文献类型：
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作者：
Yanfeng Han;Y. Dai;D. Shu;Jun Wang;Bao-de Sun
采用基于密度泛函理论的第一性原理总能赝势方法计算了TiB 2的结构和电子性质.计算结果表明，TiB_2的晶格常数和生成热与实验结果符合较好。通过对能带结构、态密度和Mulliken布居数的分析，发现TiB 2的成键性质是离子键、共价键和金属键的结合。2s-2 p相互作用存在于硼原子的密堆积层中。Ti-3d和B-2 p在不同层间的杂化是产生赝能隙的主要原因，并导致了较强的层间共价键。与此同时，在本例中，从钛到硼的电荷转移与1.16个电子一样显著。钛原子的d-d共振和自由电子3d态有助于钛原子层中的共价键和金属键。
The structural and electronic properties of TiB2have been calculated using the first-principles total-energy pseudopotential method based on density functional theory. It is shown that the calculated lattice constants and heat of formation of TiB2are in good agreement with the experimental results. By analyzing the band structure, density of states and Mulliken population, it is found that the bonding nature in TiB2is a combination of ionic, covalent and metallic. The 2s–2p interaction exists in the close-packed layer of boron atoms. The hybridization of Ti-3d and B-2p from different layers is the main reason for the creation of pseudogap and results in the strong interlayer covalent bonding. In the same time, the charge transfer from titanium to boron is as significant as 1.16 electrons in the present case. The d–d resonance and free-electron 3d states of titanium atoms contribute to the covalent and metallic bonding in the layer of titanium atoms.