Imperfections are not 0 K: free energy of point defects in crystals

Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical description of defect formation in crystals has evolved substantiall...

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Veröffentlicht in:	Chemical Society reviews 2023-08, Vol.52 (17), p.5812-5826
Hauptverfasser:	Mosquera-Lois, Irea, Kavanagh, Seán R, Klarbring, Johan, Tolborg, Kasper, Walsh, Aron
Format:	Artikel
Sprache:	eng
Schlagworte:	Crystal defects Electron spin Free energy Machine learning Point defects
Online-Zugang:	Volltext
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