Composition-Dependent Structural and Electronic Properties of Mg95–xZnxCa5Metallic Glasses: An Ab Initio Molecular Dynamics Study

2015 ◽  
Vol 119 (8) ◽  
pp. 3608-3618 ◽  
Author(s):  
S. N. Li ◽  
J. B. Liu ◽  
J. H. Li ◽  
J. Wang ◽  
B. X. Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Molecular Dynamics ◽  
Structural And Electronic Properties

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.

Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation

2014 ◽  
Vol 16 (30) ◽  
pp. 16137-16144 ◽  
Author(s):  
Edoardo Mosconi ◽  
Claudio Quarti ◽  
Tanja Ivanovska ◽  
Giampiero Ruani ◽  
Filippo De Angelis
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectroscopy ◽  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Molecular Dynamics ◽  
Structural And Electronic Properties

We use CPMD simulations and IR spectroscopy to study hybrid perovskites considering their inherent ionic dynamics and the disorder of methylammonium cations.

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