AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials

Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and characterizing these defects is very challenging in practice, m...

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Veröffentlicht in:	Electronic Structure 2023-06, Vol.5 (2), p.24009
Hauptverfasser:	Muy, Sokseiha, Johnston, Conrad, Marzari, Nicola
Format:	Artikel
Sprache:	eng
Schlagworte:	AiiDA defect formation energy Li-ion conductors point defects sutomated workflow
Online-Zugang:	Volltext
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