含氧空位单斜相HfO_2电子结构和光学性质的第一性原理研究  

Electronic Structure and Optical Properties of Monoclinic HfO_2 with Oxygen Vacancy

作　　者：査钢强[1] 汤三奇[1] 谭婷婷[1] 

机构地区：[1]西北工业大学凝固技术国家重点实验室,陕西西安710072

出　　处：《稀有金属材料与工程》2013年第8期1576-1580,共5页Rare Metal Materials and Engineering

基　　金：National Natural Science Foundations of China(51202196);Northwestern Polytechnical University Foundation for Fundamental Research(JC201111);"111"Project Foundation(B08040)

摘　　要：采用基于密度泛函理论的平面波超软赝势方法对含氧空位单斜相HfO2的电子结构和光学性质进行了计算。计算结果表明,氧空位缺陷的存在使得HfO2带隙中出现了缺陷态,主要由最近邻Hf原子的5d态组成。随后,结合计算的电子态密度分析了氧空位对HfO2材料介电常数和吸收系数的影响。氧空位存在时,在380～220 nm的紫外波段内出现了较弱的吸收峰。The electronic structure and optical properties of monoclinic HfO2 （m-HfO2） with the consideration of oxygen vacancy were calculated using the plane-wave ultrasoft pseudopotential method based on the first-principles density functional theory （DFT）. The results reveal that a new defect level at the conduction band edge is introduced for the defective m-HfO2, and the 5d states of Hf atoms nearest to the oxygen vacancy make significant contribution to it. Furthermore, the dielectric functions and absorption coeffi- cients of the perfect and defective m-HfO2 were calculated and analyzed by means of the electronic structures, which were related to the defect levels. The calculated absorption coefficient shows that m-HfO2 with oxygen vacancy exhibits an absorption band in the ultraviolet region.

关 键 词：单斜相HfO2 氧空位 电子结构 光学性质 

分 类 号：O469[理学—凝聚态物理]