Density functional theory calculations of helium clustering in mono‐, di‐, and hexa‐vacancy in silicon

Combining classical molecular dynamics and first‐principles DFT calculations, we perfom an extensive investigation of low energy configurations for HenVm complexes in silicon. The optimal helium fillings are hence determined for V1, V2, and V6 (figure on the right), and the structures formed by heli...

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Veröffentlicht in:	Physica status solidi. A, Applications and materials science Applications and materials science, 2017-07, Vol.214 (7), p.n/a
Hauptverfasser:	Pizzagalli, Laurent, David, Marie‐Laure, Dérès, Julien
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic structure Clustering Density functional theory DFT Filling Helium Helium atoms Mathematical analysis Molecular dynamics Molecular structure Silicon Vacancies
Online-Zugang:	Volltext
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