Ab Initio Molecular Dynamics: Disorder Control in Crystalline GeSb2Te4 Using High Pressure (Adv. Sci. 8/2015)

摘要

AbstractThe anti-site migrations of a prototypical phase-change material under pressure are investigated by M. Xu, M Wuttig, and co-workers in article number 1500117. The phase-change material GeSb₂Te₄ contains abundant vacancies. When subjected to a medium pressure, the vacancies may be occupied by adjacent Te atoms, followed by Sb atoms to fill the Te sites, forming “anti-site Sb/Te pairs”, increasing the disorder of the lattice and inducing localized electronic states in the energy bands.