収束電子回折による結晶構造・電子密度分布の精密化
2005 年 47 巻 1 号 p. 50-54
詳細
2005 年 47 巻 1 号 p. 50-54
A method to refine crystal structural parameters and charge density distribution using convergent-beam electron diffraction is described, which is based on the least-squares fitting between full dynamical calculations and energy-filtered intensities of two-dimensional CBED patterns. A function of parallel computation using a computer cluster was implemented to extend the applications of the method. Crystal structural parameters of the intermediate phase of hexagonal barium titanate (h-BaTiO3) was refined by the method.
