A new combined approach to investigate stacking faults in lamellar compounds

Abstract

International audienceA new combined approach based on DFT calculations and X-ray powder diffraction allowing the investigation of stacking faults is herein presented. In a first step, most probable stacking faults vectors are computed using first-principles calculations. The favoured layer translations are then considered for the crystal structure refinement using the DIFFaX+ program. As a test case, this method was validated on β-Ni(OH)2 lamellar structure in which the stacking faults have been unambiguously described. Some lamellar vanadophosphates have been investigated using this combined approach