scholarly journals Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study

2008 ◽  
Vol 129 (19) ◽  
pp. 194506 ◽  
Author(s):  
L. Calderín ◽  
D. J. González ◽  
L. E. González ◽  
J. M. López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Molecular Dynamics ◽  
Structural Dynamic ◽  
Liquid Tin

Structural and electronic properties of organo-halide hybrid perovskites from ab initio molecular dynamics

2015 ◽  
Vol 17 (14) ◽  
pp. 9394-9409 ◽  
Author(s):  
Claudio Quarti ◽  
Edoardo Mosconi ◽  
Filippo De Angelis
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Electronic Properties ◽  
Electronic States ◽  
Ab Initio Molecular Dynamics ◽  
Structural Flexibility ◽  
Structural And Electronic Properties ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of MAPbI3 and FAPbI3 perovskites demonstrate their structural flexibility and a cation-induced sub-ps localization of electronic states.

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