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ZrB2电子结构和光学声学性质的第一性原理计算
发表时间：2010-10-31 浏览量：2067 下载量：682
| 全部作者： | 喻亮，岳新艳，茹红强，赵菁，里景阳 |
| 作者单位： | 东北大学材料各向异性与织构教育部重点实验室 |
| 摘 要： | 利用第一性原理计算ZrB2的电子结构、光学和晶格动力学性质。对ZrB2的能带和电子态密度（density of states, DOS）的计算结果表明：ZrB2具有金属特征，导带主要由B2p轨道反键态和Zr4d电子构成。B原子的σ键由2s和2p杂化轨道形成，pz轨道单独形成一个连续的π键，所有这些态之间的跃迁在吸收光谱中会体现出来。布居分析表明：ZrB2结构中原子之间的电荷转移类似于MgB2，电负性大的B元素获得来自于Zr的电子，主要接受电子的轨道是B的2pz轨道。ZrB2中B原子平面内sp2杂化在σ键态之间以及2pz轨道构成的离域大π键之间跃迁，以及能带顶部满足偶极辐射的2p-4d，2p-5s能带之间的跃迁是光学性质的重要原因。通过对ZrB2声子谱态密度的分析，发现所有的B原子对高频部分贡献最大，声频部分Zr原子的作用明显。温度为0时，ZrB2的德拜温度为59.14 K. |
| 关 键 词： | 陶瓷学；ZrB2；电子结构；能带；光学性质；声学性质 |
| Title： | First principles study on the electrical structure, optical and phonon properties of ZrB2 |
| Author： | YU Liang, YUE Xinyan, RU Hongqiang, ZHAO Jing, LI Jingyang |
| Organization： | Key Laboratory for Anisotropy and Texture of Materials, Ministry of Education, Northeastern University |
| Abstract： | Electronic, optical, and lattice dynamic properties of hexagonal ZrB2 crystal have been calculated using first principle based on density functional theory. It is shown that ZrB2 has a metallic character indicated by the band structure and electronic density of states (DOS), and the conduction bands are mainly composed by anti-bond states of B plane and 4d bands of Zr atom. These states are directly related to the optical transitions as shown in absorption spectrum. Population analysis clearly shows that a similar charge transfer mechanism from 3d of Zr to 2p of B occurred as well as in MgB2. In B plane σ bonds are formed by hybirdigation of 2s and 2p orbital. But 2pz responds for delocalized π bond. Lattice dynamical results reveals the vibrational modes which located at B hexagonal plane are made up of high frequency part in phonon spectrum. The prediction of ZrB2 debye temperature should be 59.14 at 0 K according to the results of phonon. |
| Key words： | ceramics; ZrB2; electrical structure; band structure; optical property; phonon property |
| 发表期数： | 2010年10月第20期 |
| 引用格式： | 喻亮，岳新艳，茹红强，等. ZrB2电子结构和光学声学性质的第一性原理计算[J]. 中国科技论文在线精品论文，2010，3（20）：2162-2167. |
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