ZrB2电子结构和光学声学性质的第一性原理计算

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,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...

First Principle Study on Electronic Structure and Optical Phonon Properties of ZrB_2

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 BA4$2p and Zr 4d.On the B plane the σ-bonds are formed by the hybridization of 2s 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 0A4!K according to the results of phonon.