First-Principles Calculations on Electronic,Chemical Bonding and Optical Properties of Cubic Hf_3N_4  

作　　者：冯丽萍 汪志强 刘正堂 

机构地区：[1]State Key Lab of Solidification Processing,College of Materials Science and Engineering,Northwestern Polytechnical University

出　　处：《Communications in Theoretical Physics》2013年第1期105-109,共5页理论物理通讯（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No. 50902110;the Natural Science Foundation of Shaanxi Province under Grant No. 2012JM6012;the Research Fund of the State Key Laboratory of Solidification Processing under Grant No. 58TZ-2011;the 111 Project under Grant No. B07040;the Northwestern Polytechnical University Foundation for Fundamental Research under Grant No. JC20110245

摘　　要：Electronic, chemicM bonding and optical properties of cubic Hf3N4 （ c-Hf3N4 ） are calculated using the first- principles based on the density functional theory （DFT）. The optimized lattice parameter is in good agreement with the available experimental and cedculational values. Band structure shows that c-Hf3N4 has direct band gap. Densities of states （DOS） and charge densities indicate that the bonding between Hf and N is ionic. The optical properties including complex dielectric function, refractive index, extinction coefficient, absorption coefficient, and refleetivity are predicted. Prom the theory of crystal-field and molecular-orbited bonding, the optical transitions of c-Hf3N4 affected by the electronic structure and molecular orbited are studied. It is found that the absorptive transitions of c-Hf3N4 compound are predominantly composed of the transitions from N T2 2p valence bands to Hf T2 （dxy, dxz, dyz） conduction bands.

关 键 词：FIRST-PRINCIPLES cubic Hf3N4 electronic structure optical properties 

分 类 号：O469[理学—凝聚态物理]