Temperature dependence of the charge density from first principles: application to the (222) forbidden reflection in silicon

Forbidden reflections (FRs) in X-ray diffraction have inherently weak intensity and have long been studied, in particular in semiconductors like silicon.

Forbidden reflections (FRs) in X-ray diffraction have inherently weak intensity and have long been studied, in particular in semiconductors like silicon. They serve as sensitive probes of symmetry breaking, local strain, impurities, and weak charge redistribution. Despite…