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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:1415  下载量:593
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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