Towards a standardized setup for surface energy calculations

High-throughput design of new materials with desired electronic properties, based on screening of large collections of crystal structures organized in the from of libraries or databases require fast, widely applicable, consistent and unsupervised methods to calculate the property of interest. In thi...

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Veröffentlicht in:	Physical review. B 2017-02, Vol.95 (8), Article 085408
Hauptverfasser:	Kaminski, Jakub W., Kratzer, Peter, Ratsch, Christian
Format:	Artikel
Sprache:	eng
Schlagworte:	Capping Chemical bonds Crystal lattices Crystal structure Materials selection Mathematical analysis Morphology Semiconductor materials Surface energy
Online-Zugang:	Volltext
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