Unraveling Crystallization Mechanisms and Electronic Structure of Phase‐Change Materials by Large‐Scale Ab Initio Simulations

• Published in: Advanced materials (Weinheim) Vol. 34; no. 11; pp. e2109139 - n/a
• Main Authors: Xu, Yazhi, Zhou, Yuxing, Wang, Xu‐Dong, Zhang, Wei, Ma, En, Deringer, Volker L., Mazzarello, Riccardo
• Format: Journal Article
• Language: English
• Published: Germany Wiley Subscription Services, Inc 01.03.2022
• Subjects: Anderson insulators; Anderson localization; Antimony; Antisite defects; Chalcogenides; Conduction bands; Crystal defects; Crystallization; Electronic properties; Electronic structure; Low temperature; Materials science; metal–insulator transitions; neuromorphic applications; phase‐change materials; Tellurium; Transport properties; neuromorphic applications; Anderson insulators; phase-change materials; metal-insulator transitions

Ge–Sb–Te (“GST”) alloys are leading phase‐change materials for digital memories and neuro‐inspired computing. Upon fast crystallization, these materials form rocksalt‐like phases with large structural and vacancy disorder, leading to an insulating phase at low temperature. Here, a comprehensive desc...