摘要
用全电势线性缀加平面波法(FLAPW)计算了KTa_0.5Nb_0.5O_3铁电相和顺电相的态密度、能带结构.通过对两相态密度的对比分析发现,在铁电相,钽原子的d电子和氧原子的2p电子以及铌原子d电子与氧原子的2p电子之间存在强烈的轨道杂化,对能带的分析也得出同样的结论.这种轨道杂化对KTa_0.5Nb_0.5O_3铁电性的稳定有着重要的意义.钽原子在四方铁电体KTa_1-xNb_xO_3中的作用与在纯钽酸钾中的作用有明显的差别.
The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate electronic structure of ferroelectric and paraelectric KTa0.5Nb0.5O3. We calculated the density of states and band structure. From the density of states analysis, it is shown that the hybridization between B(Ta, Nb) d and O 2p is very important to the ferroelectric stability KTa0.5Nb0.5O3. This is consistent with the analysis of band structure.
出处
《哈尔滨理工大学学报》
CAS
2002年第6期5-7,共3页
Journal of Harbin University of Science and Technology
基金
国家重点基础研究规划项目资助(G1998061408)
