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 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.

Understanding the A and B-site engineered Lead-Free Ba(1-x)CaxZryTi(1−y)O3 piezoceramics : A perspective from DFT

2021 ◽  
Author(s):  
S Premkumar ◽  
S Radhakrishnan ◽  
Vikas Laxman Mathe
Keyword(s):  
Density Functional Theory ◽  
Solid Solutions ◽  
Density Functional ◽  
Lead Free ◽  
Functional Theory

Density functional theory was used to investigate the structure and polarization of lead-free piezoelectric, Ba(1-x)CaxZryTi(1−y)O3, perovskite solid solutions namely BaTiO3 (BT), Ba(Zr0.125Ti0.875)O3 (BZT), (Ba0.875Ca0.125)TiO3 (BCT) and Ba0.875Ca0.125(Zr0.125Ti0.875)O3 (BCZT). Here we...

Density‐functional Theory on the Oxidation Potentials and Geometry Parameters of Thioxanthen Derivatives: Theory and Experiment

2007 ◽  
Vol 40 (13) ◽  
pp. 2574-2588 ◽  
Author(s):  
Siavash Riahi ◽  
Abdolmajid Bayandori Moghaddam ◽  
Akbar Hooshmand ◽  
Parviz Norouzi ◽  
Mohammad Reza Ganjali ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Oxidation Potentials ◽  
Theory And Experiment
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