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提出了钙钛矿类晶体介电常数的一种纳米尺度计算方法.基于内电场模型对洛伦兹有效电场进行了修正,利用该修正模型推导了钙钛矿类铁电材料介电常数的计算公式,并结合分子动力学方法计算公式中的基本参数,计算了分子尺度钙钛矿类晶体的介电常数.作为实例,计算了在不同温度条件下钛酸钡单晶纳米线的介电常数,并与实验结果在整个相变温度区间内进行了比较,计算结果与实验结果非常一致,验证了该方法的合理性.
A nanoscale calculation method for the dielectric constant of perovskite crystals is proposed.The effective electric field of Lorentz is modified based on the internal electric field model.The dielectric constant of perovskite ferroelectric materials is deduced by using the modified model Formula and the basic parameters in molecular dynamics method were used to calculate the permittivity of the molecular-scale perovskite crystals. As an example, the dielectric constant of the barium titanate monocrystal nanowires at different temperatures , And compared with the experimental results in the entire phase transition temperature range, the calculated results are in good agreement with the experimental results, which verify the rationality of the method.