A promising lead-free fluoride carbonate SHG material designed from a theoretical perspective

2017 ◽  
Vol 46 (8) ◽  
pp. 2635-2642 ◽  
Author(s):  
Jinyu Hu ◽  
Zuju Ma ◽  
Rongjian Sa ◽  
Yongfan Zhang ◽  
Kechen Wu
Keyword(s):  
First Principles ◽  
Theoretical Perspective ◽  
Lead Free ◽  
First Principles Calculations ◽  
Structure Property ◽  
Structure Property Relationships

The structure–property relationships of a new lead-free fluoride carbonate SHG material were systematically studied using first-principles calculations.

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.

scholarly journals Structure-property relationships in the lead-free piezoceramic system K0.5Bi0.5TiO3 - BiMg0.5Ti0.5O3

2019 ◽  
Vol 168 ◽  
pp. 100-108 ◽  
Author(s):  
Aurang Zeb ◽  
David A. Hall ◽  
Zabeada Aslam ◽  
Jennifer Forrester ◽  
Jing-Feng Li ◽  
...  
Keyword(s):  
Lead Free ◽  
Structure Property ◽  
Structure Property Relationships

Structure–Property Relationships of Curved Aromatic Materials from First Principles

2014 ◽  
Vol 47 (11) ◽  
pp. 3310-3320 ◽  
Author(s):  
Laura Zoppi ◽  
Layla Martin-Samos ◽  
Kim K. Baldridge
Keyword(s):  
First Principles ◽  
Structure Property ◽  
Structure Property Relationships

Design of Lead-Free Antiferroelectric (1 – x)NaNbO3–xSrSnO3 Compositions Guided by First-Principles Calculations

2020 ◽  
Author(s):  
Mao-Hua Zhang ◽  
Niloofar Hadaeghi ◽  
Sonja Egert ◽  
Hui Ding ◽  
Hongbin Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Lead Free ◽  
First Principles Calculations
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