An ab initio study of the oxygen defect formation and oxide ion migration in (Sr1-xPrx)2FeO4±δ

2021 ◽  
Vol 515 ◽  
pp. 230602
Author(s):  
Nicholas A. Szaro ◽  
Salai Cheettu Ammal ◽  
Fanglin Chen ◽  
Andreas Heyden
Keyword(s):  
Ab Initio ◽  
Defect Formation ◽  
Oxygen Defect ◽  
Ab Initio Study ◽  
Ion Migration ◽  
Oxide Ion

The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study

2016 ◽  
Vol 18 (45) ◽  
pp. 31277-31285 ◽  
Author(s):  
Michael A. Parkes ◽  
David A. Tompsett ◽  
Mayeul d'Avezac ◽  
Gregory J. Offer ◽  
Nigel P. Brandon ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Defect Structure ◽  
Low Energy ◽  
Ab Initio Study ◽  
Large Database ◽  
Ion Conductor ◽  
Oxide Ion Conductor ◽  
Oxide Ion ◽  
Atomistic Structure

GGA-DFT calculations performed on a large database of 6.7 mol% YSZ structures are compared to previous studies revealing a new low energy defect structure for this important oxide ion conductor.

scholarly journals An ab initio study of oxide ion dynamics in type-II Bi3NbO7

2015 ◽  
Vol 3 (43) ◽  
pp. 21882-21890 ◽  
Author(s):  
M. Krynski ◽  
W. Wrobel ◽  
J. R. Dygas ◽  
M. Malys ◽  
F. Krok ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Type Ii ◽  
Ion Dynamics ◽  
Ab Initio Study ◽  
Molecular Dynamics Calculations ◽  
Oxide Ion

Oxide ion dynamics in the type-II phase of Bi3NbO7 have been studied using a series of DFT molecular dynamics calculations.

Ab initio study of the dynamics of electron trapping and detrapping processes in the CH3NH3PbI3 perovskite

2019 ◽  
Vol 7 (5) ◽  
pp. 2135-2147 ◽  
Author(s):  
Linghai Zhang ◽  
Patrick H.-L. Sit
Keyword(s):  
Ab Initio ◽  
Current Density ◽  
Charge Trapping ◽  
Electron Trapping ◽  
Ab Initio Study ◽  
Ion Migration ◽  
Voltage Hysteresis

Charge trapping and detrapping are responsible for a number of unusual properties in the CH3NH3PbI3 (MAPbI3) perovskite such as photoinduced ion migration, photodegradation, and current density–voltage hysteresis.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

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