Open AccessAb Initio Molecular Dynamics: Disorder Control in Crystalline GeSb 2 Te 4 Using High Pressure (Adv. Sci. 8/2015)
Author(s) -
Xu Ming,
Zhang Wei,
Mazzarello Riccardo,
Wuttig Matthias
Publication year - 2015
Publication title -
advanced science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.388
H-Index - 100
ISSN - 2198-3844
DOI - 10.1002/advs.201570028
Subject(s) - ab initio , molecular dynamics , materials science , lattice (music) , high pressure , phase (matter) , chemical physics , crystallography , condensed matter physics , chemistry , computational chemistry , physics , thermodynamics , organic chemistry , acoustics
The 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 GeSb 2 Te 4 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.