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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Bibliographic Details

Published in:	Computer physics communications Vol. 264; p. 107946
Main Authors:	Arrigoni, Marco, Madsen, Georg K.H.
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01.07.2021
Subjects:	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 Access:	Get full text
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