Investigation of one‐dimensionally disordered structures of A^IIB^VI crystals by Monte Carlo technique III. 4H structure with different kinds of stacking faults

Abstract

To investigate one-dimensionally disordered (ODD) structures in close packed (cp) crystals, the Monte Carlo computer simulation technique has been applied. Calculations of diffraction intensity distributions along the 10.L reciprocal lattice row from 4H structure with four different kinds of stacking faults (SFs): growth, deformation, layer displacement and extrinsic fault are presented. In particular, using simple frequency function of fault to fault distances, both random and non-random distributions of SFs are considered. Distinctive features of the diffraction patterns corresponding to the chosen examples of transformations from the parent 4H structure into another small-period polytypes are discussed in detail.

Analysis of one-dimensional disordered structures by simulation technique

“…: H, K and L are hexagonal indices. As before previously [5], the crystal is considered to be an ensemble consisting of 500 to 5000 systems; each system being a sequence of N=512 cp layers. The layer sequences are 'grown' in the computer, layer by layer, using a random number generator.…”

“…Avr values are multiplied by F o (L)  2 determined, as in the earlier work [5], for Zn 0.7 Cd 0.3 Se. Finally, the intensity is corrected by usual Lorentz-polarisation factor, and to account for the instrumental resolution, the calculated profiles are convoluted with Gaussians'…”

“…The diffraction intensity distributions from modelled structures are based upon the frequency functions (FF) defined before [5]: …”

“…Using the above FF enables to embrace including, as special cases, conventional solutions known from earlier works ( [5], and literature cited there). For example, parameters α = β = γ…”

“…The diffraction intensity distributions from ODDS can be easily calculated due to development of Monte Carlo technique [5], first proposed in the earlier studies works [6][7][8].…”