DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S

We introduce a new ab initio derived reactive potential for the simulation of CdTe within density functional theory (DFT) and apply it to calculate both static and dynamical properties of a number of systems (bulk solid, defective structures, liquid, surfaces) at finite temperature. In particular, w...

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Veröffentlicht in:	The journal of physical chemistry. B 2014-06, Vol.118 (24), p.6531-6538
Hauptverfasser:	Hu, Xiao Liang, Ciaglia, Riccardo, Pietrucci, Fabio, Gallet, Grégoire A, Andreoni, Wanda
Format:	Artikel
Sprache:	eng
Schlagworte:	Activated Cadmium tellurides Dynamical systems Liquids Mathematical analysis Molecular dynamics Simulation Sulfur
Online-Zugang:	Volltext
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