Matsuhata H, Fons P
Microsc Res Tech. 1998 Jan 15;40(2):152-61. doi: 10.1002/(SICI)1097-0029(19980115)40:2<152::AID-JEMT6>3.0.CO;2-X.
This paper presents a formalistic description of the multislice method. The effects of the number of beams, the number of Fourier components for the projected potential used for the phase grating, the number of the iterations and the slice thickness on multislice calculations are discussed qualitatively. The phenomenon of "leaking" of the wave function to higher order reflections in reciprocal space in a multislice calculation is also discussed. The relationship between the number of Fourier components of the projected potential and the number of beams used for the wave function in reciprocal space is discussed. Additionally, the difference between the eigenvalue method and the multislice method is introduced. The difference between the use of the Fourier transformation vs. the convolution in reciprocal space on multislice calculations is also discussed. Multislice computer simulations were carried out using the commercial program Cerius2 for rutile TiO2. Calculated results are compared with the results of other programs reported in the literature. The effect of slice thickness of the multislice calculation is also shown.
本文给出了多切片方法的形式化描述。定性地讨论了光束数量、用于相位光栅的投影势的傅里叶分量数量、迭代次数和切片厚度对多切片计算的影响。还讨论了在多切片计算中波函数在倒易空间中向高阶反射“泄漏”的现象。讨论了投影势的傅里叶分量数量与用于倒易空间中波函数的光束数量之间的关系。此外，介绍了特征值方法与多切片方法之间的差异。还讨论了在多切片计算中在倒易空间中使用傅里叶变换与卷积的差异。使用商业程序Cerius2对金红石TiO₂进行了多切片计算机模拟。将计算结果与文献中报道的其他程序的结果进行了比较。还展示了多切片计算中切片厚度的影响。
