Elastic and electronic properties of TcB2 and superhard ReB2: First-principles calculations
Elastic and electronic properties of TcB2 and superhard ReB2: First-principles calculations
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DOI：
10.1063/1.2780077
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发表时间：
2007-09
影响因子：
4
通讯作者：
Yuanxu Wang
中科院分区：
文献类型：
--
作者：
Yuanxu Wang
采用第一性原理计算方法研究了TcB2和最近合成的超硬材料ReB2的结构、弹性和电子性质。ReB2和TcB2都是弹性稳定的六方和正交结构。对于两种材料，六方结构比正交结构更稳定。此外，六方晶系的ReB2和TcB2的离子间的定向键合比OsB2、IrN2、OsN2和PtN2的离子间的定向键合强。作者的计算表明，ReB 2和TcB 2是潜在的超硬材料的基础上，他们的大体积模量，也是他们的大剪切体积模量比。能带结构表明，实验合成的六方ReB2是金属。六方ReB_2的总态密度在费米能级附近存在一个赝能隙，这可能有助于其稳定性的提高。
The structural, elastic, and electronic properties of TcB2 and recent synthesized superhard ReB2 were studied by the first-principles calculations. Both ReB2 and TcB2 are found to be elastically stable with the hexagonal and orthorhombic structures. For the two materials, the hexagonal structure is more stable than the orthorhombic one. Moreover, hexagonal ReB2 and TcB2 have stronger directional bonding between ions than OsB2, IrN2, OsN2, and PtN2. The author’s calculations show that both ReB2 and TcB2 are potentially superhard materials on the basis of their large bulk moduli and also their large shear to bulk modulus ratios. The band structure shows that experimentally synthesized hexagonal ReB2 is metallic. A pseudogap appears around the Fermi level of the total density of states of hexagonal ReB2, which may contribute to its stability.