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Volumn 97, Issue 14, 2010, Pages

CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CDTE; DYNAMICAL PROCESS; FIRST-PRINCIPLES; METADYNAMICS;

EID: 77958026340     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3499430     Document Type: Article
Times cited : (7)

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    • note
    • Local energy minimization of these geometries, extracted from the 400 K trajectories, under geometry constraints, lead to a higher upper limit for the barrier (∼0.9 eV). An accurate estimate of the potential energy contribution to the free energy barrier would require extensive static calculations that are beyond the scope of this paper.
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