SrBi_2Ta_2O_9铁电相光学特性的第一性原理研究  

First-principle of the Ferroelectricity and Optical Properties of the SrBi_2Ta_2O_9

作　　者：程正则[1] 蒋逢春[2] 

机构地区：[1]咸宁学院物理系,湖北咸宁437005 [2]郑州轻工业学院技术物理系,河南郑州450002

出　　处：《山西大学学报（自然科学版）》2007年第4期479-483,共5页Journal of Shanxi University(Natural Science Edition)

基　　金：国家自然科学基金(1017402410474025);校级课题基金(KZ0631)

摘　　要：用第一性原理对SrBi2Ta2O9化合物第一次进行了电子结构与光学性质的理论研究.文章认为Ta-O和Bi-O的杂化是SrBi2Ta2O9铁电性的主要原因.基于电子能带结构对介电函数的虚部进行了解释,并对SrBi2Ta2O9的反射系数、吸收系数、能量损失系数、折射系数和湮灭系数等光学性质进行了研究.By ab initio full-potential linearized augmented plane wave （FPLAPW） method,the electronic structure and linear optical properties were studied for SrBi2Ta2O9. It was found that the quite strong Ta-O and Bi-O hybridization was the primary source for ferroelectricity. Moreover,the spectral reflectivity,the absorption coefficient ,the electron energy loss function ,the refractive index, and the extinction coefficient were studied respectively. Then the contribution of the different transitions peaks were analyzed from the imaginary part of the dielectric function basing the energy band structure.

关 键 词：第一性原理 电子能带结构 光学特性 

分 类 号：O469[理学—凝聚态物理]