东北大学学报（自然科学版）

东北大学学报(自然科学版) ›› 2011, Vol. 32 ›› Issue (2): 254-257.DOI: -

• 论著 • 上一篇    下一篇

ZrB_2电子结构和光学声学性质的第一性原理计算

喻亮;茹红强;岳新艳;里景阳;   

  1. 东北大学材料各向异性与织构教育部重点实验室;
  • 收稿日期:2013-06-19 修回日期:2013-06-19 发布日期:2013-04-04
  • 通讯作者: -
  • 作者简介:-
  • 基金资助:
    国家自然科学基金资助项目(50372010,50902018);;

First principle study on electronic structure and optical phonon properties of ZrB2

Yu, Liang (1); Ru, Hong-Qiang (1); Yue, Xin-Yan (1); Li, Jing-Yang (1)   

  1. (1) Key Laboratory for Anisotropy and Texture of Materials, Ministry of Education, Northeastern University, Shenyang 110819, China
  • Received:2013-06-19 Revised:2013-06-19 Published:2013-04-04
  • Contact: Ru, H.-Q.
  • About author:-
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摘要： 利用第一性原理计算了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(DOS)的计算表明,ZrB2具有金属特征,导带主要由B2p轨道反键态和Zr 4d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,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中原子间的电荷转移类似于MgB2,Zr 4d的电子向B2pz转移.ZrB2声子态密度表明,B原子对高频部分贡献最大.温度为0 K时,ZrB2的德拜温度为59.14.

关键词: ZrB2, 电子结构, 光学性质, 声学性质, 第一性原理

Abstract: The electronic structure and optical and lattice dynamic properties of ZrB2 crystal were calculated with the first principle theory. It was shown that ZrB2 has a metallic characteristic as indicated by the band structure, and the conduction bands are mainly composed of antibonding states of B2p and Zr 4d. On the B plane the σ-bonds are formed by the hybridization of 2 s and 2p orbital, while the pz orbital singly forms a delocalized π bond. These states are directly related to the optical transitions as shown in absorption spectrum. Population analysis clearly showed that a similar charge transfer mechanism from 4d of Zr to 2pz of B occurs in ZrB2 as well as in MgB2. Lattice dynamical results revealed that 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.

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