scholarly journals The computation parameters optimizations for electronic structure calculation of LiPbl3 perovskite by the density functional theory method

2018 ◽  
Vol 434 ◽  
pp. 012026
Author(s):  
P Pitriana ◽  
T D K Wungu ◽  
H Herman ◽  
R Hidayat
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Structure Calculation ◽  
Electronic Structure Calculation ◽  
Theory Method ◽  
Functional Theory ◽  
The Density Functional Theory

Computational insights into the photophysical and electroluminescence properties of homoleptic fac-Ir(C^N)3 complexes employing different phenyl-derivative-featuring phenylimidazole-based ligands for promising phosphors in OLEDs

2016 ◽  
Vol 45 (7) ◽  
pp. 3034-3047 ◽  
Author(s):  
Jieqiong Li ◽  
Li Wang ◽  
Kenan Sun ◽  
Jinglai Zhang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Photophysical Properties ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Phenyl Derivative ◽  
The Density Functional Theory

The electronic structures and photophysical properties of three homoleptic iridium(iii) complexes IrL3 with C^N ligands are investigated by means of the density functional theory method.

DECOMPOSITION OF SiH4 ON THE SA TYPE STEPPED Si(100) SURFACE

2002 ◽  
Vol 09 (03n04) ◽  
pp. 1401-1407 ◽  
Author(s):  
ŞENAY KATIRCIOĞlu ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Atom ◽  
Density Functional ◽  
Reaction Path ◽  
Density Functional Theory Method ◽  
Dissociative Adsorption ◽  
Theory Method ◽  
Functional Theory ◽  
Initial Stage ◽  
The Density Functional Theory

The density functional theory method is used to explore the mechanism of dissociative adsorption of silane (SiH4) on the SA type stepped Si(100) surface. Two reaction paths are described that produce silyl (SiH3) and hydrogen atom fragments adsorbed on the dimer bonds present on each terrace. It has been found that the initial stage of the dissociation of SiH4 on the SA type stepped Si(100) surface shows similarity to the dissociation of SiH4 on the flat Si(100) surface; SiH3 and hydrogen fragments bond to the Si dimer atoms by following the first reaction path.

Electronic Structure and Ionic Transport in Phosphate Glass with Pyrophosphate Structural Elements

2019 ◽  
Vol 822 ◽  
pp. 864-870 ◽  
Author(s):  
Andrey Petrov ◽  
Ivan Sokolov ◽  
Viktor A. Markov
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Ionic Transport ◽  
Ab Initio Molecular Dynamics ◽  
Theory Method ◽  
Ideal Crystal ◽  
Structural Elements ◽  
Functional Theory ◽  
The Density Functional Theory

The electronic structure of lithium pyrophosphates (Li4P2O7) and sodium (Na4P2O7) was calculated by the density functional theory method. The calculations were performed for ordered (crystalline) and disordered (corresponding to glassy) structural states of lithium and sodium pyrophosphates. The disordering of the structure is simulated by ab initio molecular dynamics from crystal state with the same atomic basis as used for ideal crystal electronic calculations.

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