An accurate dynamical electron diffraction algorithm for reflection high-energy electron diffraction

Abstract

The conventional multislice method (CMS) method, one of the most popular dynamical electron diffraction calculation procedures in transmission electron microscopy, was introduced to calculate reflection high-energy electron diffraction (RHEED) as it is well adapted to deal with the deviations from the periodicity in the direction parallel to the surface. However, in the present work, we show that the CMS method is no longer sufficiently accurate for simulating RHEED with the accelerating voltage 3–100 kV because of the high-energy approximation. An accurate multislice (AMS) method can be an alternative for more accurate RHEED calculations with reasonable computing time. A detailed comparison of the numerical calculation of the AMS method and the CMS method is carried out with respect to different accelerating voltages, surface structure models, Debye–Waller factors and glancing angles.

Keywords:

• high-energy approximation
• high-energy electron diffraction
• multislice method
• reflection high-energy electron diffraction

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the National Natural Scientific Foundation of China [grant number 11274263] [grant number 11274264] and “Hundred Talents Program” of Hunan Province, China.