Ab-initio study of oxygen defects in pure ThO2

2016 ◽  
Author(s):  
Partha S. Ghosh ◽  
S. K. Gupta ◽  
K. Ali ◽  
A. Arya ◽  
G. K. Dey
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Oxygen Defects

Ab-initio study of charged oxygen defects in Zn2P2O7

2019 ◽  
Author(s):  
P. S. Ghosh ◽  
K. Ali ◽  
A. Arya
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Oxygen Defects

Ab-initio study of charged oxygen defects in Gd2Zr2O7

2017 ◽  
Author(s):  
P. S. Ghosh ◽  
K. Ali ◽  
A. Arya
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Oxygen Defects

Spontaneous polarization enhancement in ferroelectric Hf0.5Zr0.5O2 using atomic oxygen defects engineering: An ab initio study

2019 ◽  
Vol 115 (9) ◽  
pp. 092905 ◽  
Author(s):  
Wei Wei ◽  
Xiaolei Ma ◽  
Jixuan Wu ◽  
Fei Wang ◽  
Xuepeng Zhan ◽  
...  
Keyword(s):  
Ab Initio ◽  
Spontaneous Polarization ◽  
Atomic Oxygen ◽  
Ab Initio Study ◽  
Oxygen Defects

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.

An ab initio study of the structural and mechanical alterations of Ti-Nb alloys

2018 ◽  
Vol 124 (24) ◽  
pp. 245102 ◽  
Author(s):  
J. J. Gutiérrez Moreno ◽  
D. G. Papageorgiou ◽  
G. A. Evangelakis ◽  
Ch. E. Lekka
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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