华中科技大学学报（自然科学版）2011，Vol.39Issue(3)：92-95,4.
钙钛矿类纳米晶体介电常数的计算方法
Calculation method for dielectric constant of nano-crystal perovskite
摘要
Abstract
Calculation method for dielectric constant of nano-scaled perovskite was presented.The effect electric field of classical Lorenz model was updated based on the inner electric field model.Using this updated model, a calculating formula for dielectric constant of nano-crystal perovskite was derived from the inner electric field theory, and essential parameters in the formula were obtained by using molecular dynamics simulation.And then the calculation of the dielectric constant of perovskite at nano-scale was carried out.As an example, the dielectric constants of nano-crystal barium titanate (BaTiO3) at various temperatures were calculated via the presented method.Numerical results were compared with the existing experimental results at all interval of phase transition temperature.It is showed that the numerical results are in a good agreement with experimental results.The proposed method is demonstrated to be reasonable.关键词
分子动力学/钙钛矿/内电场/纳米晶体/介电常数Key words
molecular dynamics/ perovskite/ inner electric field/ nano-crystal/ dielectric constant分类
数理科学引用本文复制引用
田晓宝,杨新华,操卫忠..钙钛矿类纳米晶体介电常数的计算方法[J].华中科技大学学报（自然科学版）,2011,39(3):92-95,4.基金项目
教育部新世纪优秀人才支持计划资助项目(NCET-06-0645) （NCET-06-0645）
湖北省杰出青年基金资助项目(2007ABB010) （2007ABB010）
高等学校博士学科点专项科研基金资助项目(200804870025). （200804870025）
