scholarly journals Structural and optoelectronic behavior of the copper-doped Cs2AgInCl6 double perovskite: A density functional theory investigation

2021 ◽  
Vol 103 (2) ◽  
Author(s):  
Isaac Busayo Ogunniranye ◽  
Tersoo Atsue ◽  
Oluwole Emmanuel Oyewande
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Double Perovskite ◽  
Functional Theory

scholarly journals Predicted polymorph manipulation in an exotic double perovskite oxide

2019 ◽  
Vol 7 (39) ◽  
pp. 12306-12311 ◽  
Author(s):  
He-Ping Su ◽  
Shu-Fang Li ◽  
Yifeng Han ◽  
Mei-Xia Wu ◽  
Churen Gui ◽  
...  
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Double Perovskite ◽  
Density Functional Theory Calculations ◽  
Perovskite Oxide ◽  
Functional Theory ◽  
First Time ◽  
Perovskite Type

First-principles density functional theory calculations, for the first time, was used to predict the Mg3TeO6-to-perovskite type phase transition in Mn3TeO6 at around 5 GPa.

scholarly journals Density functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd1−xCaxBaCo2O5+δ (0 ≤ x ≤ 0.4)

RSC Advances ◽  
2019 ◽  
Vol 9 (35) ◽  
pp. 20161-20168
Author(s):  
Rong Zhang ◽  
Bo Xiang ◽  
Lei Xu ◽  
Liru Xia ◽  
Chunhua Lu
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Catalytic Efficiency ◽  
Double Perovskite ◽  
Functional Theory ◽  
Ca Doping ◽  
Valence States

Ca-doping affects the overall catalytic efficiency by adjusting the distribution of Co valence states and oxygen vacancies due to the strengthening of the charge transfer between O-2p and Co-3d orbitals upon substitution of Gd by Ca.

Controlling surface cation segregation in a nanostructured double perovskite GdBaCo2O5+δ electrode for solid oxide fuel cells

Nanoscale ◽  
2019 ◽  
Vol 11 (44) ◽  
pp. 21404-21418 ◽  
Author(s):  
Uzma Anjum ◽  
Manish Agarwal ◽  
Tuhin Suvra Khan ◽  
Prateek Prateek ◽  
Raju Kumar Gupta ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Solid Oxide Fuel Cells ◽  
Density Functional ◽  
Molecular Level ◽  
Double Perovskite ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
Mechanistic Studies ◽  
Functional Theory

Mechanistic studies, utilizing molecular dynamics (MD) and density functional theory (DFT) calculations, were undertaken to provide a molecular level explanation of Ba cation segregation in double perovskite GdBaCo2O5+δ (GBCO) electrodes.

Combining theory and experiment in the design of a lead-free ((CH3NH3)2AgBiI6) double perovskite

2017 ◽  
Vol 41 (18) ◽  
pp. 9598-9601 ◽  
Author(s):  
Pengfei Cheng ◽  
Tao Wu ◽  
Yajuan Li ◽  
Lei Jiang ◽  
Weiqiao Deng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Double Perovskite ◽  
Lead Free ◽  
Functional Theory ◽  
Theory And Experiment

A lead-free double perovskite, (CH3NH3)2AgBiI6, which is rather stable, was investigated using a combination of experiment and density functional theory.

scholarly journals Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1−xNixOsO6 double perovskites

RSC Advances ◽  
2020 ◽  
Vol 10 (27) ◽  
pp. 16179-16186 ◽  
Author(s):  
Shalika R. Bhandari ◽  
D. K. Yadav ◽  
B. P. Belbase ◽  
M. Zeeshan ◽  
B. Sadhukhan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Double Perovskite ◽  
Density Functional Theory Calculations ◽  
Double Perovskites ◽  
Functional Theory ◽  
Perovskite Material

With the help of density functional theory calculations, we explored the recently synthesized double perovskite material Ca2CrOsO6 and found it to be a ferrimagnetic insulator with a band gap of ∼0.6 eV.

Structural and magnetic properties of double-perovskite Ba2MnMoO6 by density functional theory

2008 ◽  
Vol 320 (14) ◽  
pp. e85-e87 ◽  
Author(s):  
R. Cardona ◽  
D.A. Landínez Téllez ◽  
J. Arbey Rodríguez M. ◽  
F. Fajardo ◽  
J. Roa-Rojas
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Double Perovskite ◽  
Functional Theory ◽  
Structural And Magnetic Properties

scholarly journals Predicting the thermodynamic stability of double-perovskite halides from density functional theory

APL Materials ◽  
2018 ◽  
Vol 6 (8) ◽  
pp. 084902 ◽  
Author(s):  
Dan Han ◽  
Tao Zhang ◽  
Menglin Huang ◽  
Deyan Sun ◽  
Mao-Hua Du ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Stability ◽  
Density Functional ◽  
Double Perovskite ◽  
Functional Theory

scholarly journals Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba2InTaO6

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9522-9532 ◽  
Author(s):  
Sajad Ahmad Dar ◽  
Ramesh Sharma ◽  
Vipul Srivastava ◽  
Umesh Kumar Sakalle
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Double Perovskite ◽  
Wide Band ◽  
Wide Band Gap ◽  
Functional Theory

In the present paper, double perovskite Ba2InTaO6 was investigated in terms of its structural, electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties using density-functional theory (DFT).

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