Spinney: Post-processing of first-principles calculations of point defects in semiconductors with Python

Understanding and predicting the thermodynamic properties of point defects in semiconductors and insulators would greatly aid in the design of novel materials and allow tuning the properties of existing ones. As a matter of fact, first-principles calculations based on density functional theory (DFT)...

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Veröffentlicht in:	Computer physics communications Jg. 264; S. 107946
Hauptverfasser:	Arrigoni, Marco, Madsen, Georg K.H.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier B.V 01.07.2021
Schlagworte:	Charged defects Density functional theory First-principles Point defects Python Thermodynamic stability Charged defects Thermodynamic stability Density functional theory Point defects First-principles Python
ISSN:	0010-4655, 1879-2944
Online-Zugang:	Volltext
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