First-principles study of the composition, cation arrangement, and local structure in high-performance Bi(Me3+)O3–PbTiO3 (Me3+ = Ga, Sc, In) ferroelectric solid solutions

2021 ◽  
Vol 129 (17) ◽  
pp. 174101
Author(s):  
Suhas Yadav ◽  
Ilya Grinberg
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
Local Structure ◽  
High Performance ◽  
First Principles Study ◽  
Cation Arrangement

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

First-principles study on h-BSi3 sheet as a promising high-performance anode for sodium-ion batteries

2021 ◽  
Author(s):  
Sankha Ghosh
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
High Performance ◽  
Lithium Ion ◽  
Sodium Ion ◽  
Earth’S Crust ◽  
Sodium Ion Batteries ◽  
First Principles Study ◽  
Earth's Crust

Seeking cheap, efficient and sustainable alternatives to lithium-ion batteries (LIBs), sodium-ion batteries (SIBs) has emerged as a realm of research, due to the abundance of Na in the earth's crust.

Effects of Solute Atoms on 9R Phase Stabilization in High-Performance Al Alloys: A First-Principles Study

JOM ◽  
2019 ◽  
Vol 71 (6) ◽  
pp. 2047-2053 ◽  
Author(s):  
Zhipeng Wang ◽  
Qihong Fang ◽  
Touwen Fan ◽  
Dongchu Chen ◽  
Bin Liu ◽  
...  
Keyword(s):  
First Principles ◽  
High Performance ◽  
Al Alloys ◽  
First Principles Study ◽  
Phase Stabilization ◽  
Solute Atoms

scholarly journals First-principles study of (Ba,Ca)TiO3 and Ba(Ti,Zr)O3 solid solutions

2018 ◽  
Vol 97 (17) ◽  
Author(s):  
Danila Amoroso ◽  
Andrés Cano ◽  
Philippe Ghosez
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
First Principles Study

Bridging or in-Plane Oxygen Vacancies for a High-Performance Chemoresistive Gas Sensors? a First-Principles Study

2020 ◽  
Vol MA2020-01 (28) ◽  
pp. 2111-2111
Author(s):  
Soufiane Krik ◽  
Andrea Gaiardo ◽  
Matteo Valt ◽  
Barbara Fabbri ◽  
Cesare Malagù ◽  
...  
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
High Performance ◽  
Oxygen Vacancies ◽  
First Principles Study

First-principles study of structural properties and morphotropic phase boundaries of Ag1-xKxNbO3 solid solutions

2018 ◽  
Vol 535 (1) ◽  
pp. 161-170
Author(s):  
Sittichain Pramchu ◽  
Atchara Punya Jaroenjittichai ◽  
Yongyut Laosiritaworn
Keyword(s):  
Structural Properties ◽  
Solid Solutions ◽  
First Principles ◽  
Phase Boundaries ◽  
First Principles Study

Li-decorated porous graphene as a high-performance hydrogen storage material: A first-principles study

2017 ◽  
Vol 42 (15) ◽  
pp. 10099-10108 ◽  
Author(s):  
Fengdi Wang ◽  
Tong Zhang ◽  
Xiaoying Hou ◽  
Wanqiao Zhang ◽  
Shuwei Tang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
High Performance ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Porous Graphene ◽  
First Principles Study
Sign in / Sign up

Export Citation Format

Share Document