First-Principles Computational Design and Discovery of Novel Double-Perovskite Proton Conductors

2021 ◽  
Author(s):  
Md Shafiqul Islam ◽  
Shuo Wang ◽  
Adelaide M. Nolan ◽  
Yifei Mo
Keyword(s):  
First Principles ◽  
Double Perovskite ◽  
Computational Design ◽  
Proton Conductors

First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies

2022 ◽  
Vol 275 ◽  
pp. 125237
Author(s):  
Samah Al-Qaisi ◽  
Malak Azmat Ali ◽  
Tahani A. Alrebdi ◽  
Tuan V. Vu ◽  
Manal Morsi ◽  
...  
Keyword(s):  
First Principles ◽  
Low Cost ◽  
Double Perovskite ◽  
Semiconductor Material ◽  
Energy Technologies

Thermoelectrics by Computational Design: Progress and Opportunities

2021 ◽  
Vol 51 (1) ◽  
Author(s):  
Boris Kozinsky ◽  
David J. Singh
Keyword(s):  
First Principles ◽  
High Performance ◽  
Materials Science ◽  
Phonon Scattering ◽  
Transport Coefficients ◽  
Computational Design ◽  
Science Volume ◽  
Annual Review ◽  
Publication Date ◽  
Boltzmann Transport

The performance of thermoelectric materials is determined by their electrical and thermal transport properties that are very sensitive to small modifications of composition and microstructure. Discovery and design of next-generation materials are starting to be accelerated by computational guidance. We review progress and challenges in the development of accurate and efficient first-principles methods for computing transport coefficients and illustrate approaches for both rapid materials screening and focused optimization. Particularly important and challenging are computations of electron and phonon scattering rates that enter the Boltzmann transport equations, and this is where there are many opportunities for improving computational methods. We highlight the first successful examples of computation-driven discoveries of high-performance materials and discuss avenues for tightening the interaction between theoretical and experimental materials discovery and optimization. Expected final online publication date for the Annual Review of Materials Science, Volume 51 is August 2021. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

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 The ferroelectric polarization of Y2CoMnO6aligns along the b-axis: the first-principles calculations

2015 ◽  
Vol 17 (32) ◽  
pp. 20961-20970 ◽  
Author(s):  
C. Y. Ma ◽  
S. Dong ◽  
P. X. Zhou ◽  
Z. Z. Du ◽  
M. F. Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Double Perovskite ◽  
Symmetry Analysis ◽  
Ferroelectric Polarization ◽  
First Principles Calculations

Symmetry analysis and first-principles calculations reveal the magnetism-driven ferroelectric polarization of double perovskite Y2CoMnO6.

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