ZrB2电子结构和光学声学性质的第一性原理计算.pdf

第32 卷第2期 东 北 大 学 学 报 ( 自 然 科 学 版 ) Vol32, No. 2 2 0 1 1 年 2 月 Journal of Northea tern U niver ity( Natural Science) Feb. 2 0 1 1 ZrB 2 喻 亮, 茹红强, 岳新艳, 里景阳 ( , 110819) : ZrB ZrB 2 2 ( DOS) , ZrB , B 2p Zr 4d B 2 2 2p , pz , , ZrB Mg B , Zr 4d B 2p ZrB , B 2 2 z 2 0 K , ZrB 5914 2 : Zr B ; ; ; ; 2 : O 482. 54 : A : 2011) First Principle Study on Electronic Structure and Optical Phonon Properties of ZrB2 Y U L iang , R UH ongqiang, Y UE X inyan, LI Jingy ang ( Key Laboratory for A ni otropy T extur e of M ater ial , M ini try of Education, Nort hea tern Univ er ity, Shenyang 110819, China. Corre po nding author : RU Hongqiang , profe or , Email: ruhq @ mm. neu. edu. cn) Abstract: The electronic tructure and optical and lattice dynamic propertie of ZrB2 cry tal w ere calculated w ith the f ir t principle theory. It w a how n that ZrB ha a metallic characteri tic a 2 indicated by the band tructure, and the conduction band are mainly compo ed of antibonding tate of B 2p and Zr 4d. On the B plane the bond are formed by the hybridization of 2 and 2p orbital, w hile the p orbital ingly form a delocalized bond. The e tate are directly related to z the optical tran ition a how n in ab orption pectrum. Population