陕西科技大学学报2017，Vol.35Issue(6)：171-178,8.
纤锌矿结构AlN、GaN及ZnO自发极化的第一性原理研究
First-principles study of spontaneous polarization of wurtzite AlN ,GaN and ZnO
摘要
Abstract
By using Berry phase and maximally localized Wannier functions methods based on the modern polarization theory,the spontaneous polarization of w urtzite AlN,GaN and ZnO are calculated respectively.T he origin of spontaneous polarization is studied from the polari-zation variation of ionic and electronic part.It is found that the spontaneous polarization of AlN is primarily from the electronic part,w hile the spontaneous polarization of GaN and ZnO is mainly from the ionic part.Since the computational model and reference model have a same volume in the literature,it is found that the result is reduced compared with our result.On the basis of the discussion of local dipole,a correction formula is given to make the calcula-tion more reasonable.Using the charge depth of the formula unit,we also proposed a new method to directly calculate the spontaneous polarization of wurtzite structure without the computation of reference structure.The production of the spontaneous polarization can be in-tuitively explanation in terms of this method.关键词
纤锌矿结构/自发极化/Wannier中心/第一性原理Key words
w urtzite structure/spontaneous polarization/Wannier center/first principles分类
数理科学引用本文复制引用
牛海波,竹有章,李冠强..纤锌矿结构AlN、GaN及ZnO自发极化的第一性原理研究[J].陕西科技大学学报,2017,35(6):171-178,8.基金项目
陕西省教育厅专项科研计划项目(16JK2099) （16JK2099）
