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

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.

A First-Principles Study of the Electronic and Structural Properties of γ-TaON.

ChemInform ◽  
2007 ◽  
Vol 38 (27) ◽  
Author(s):  
Holger Wolff ◽  
Thomas Bredow ◽  
Martin Lerch ◽  
Heikko Schilling ◽  
Elisabeth Irran ◽  
...  
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Study ◽  
Electronic And Structural Properties

First-principles study of phase transition and structural properties of AlAs

2009 ◽  
Vol 117 (2-3) ◽  
pp. 373-376 ◽  
Author(s):  
Hai-Yan Wang ◽  
Xu-Sheng Li ◽  
Chang-Yun Li ◽  
Kuang-Fei Wang
Keyword(s):  
Phase Transition ◽  
Structural Properties ◽  
First Principles ◽  
First Principles Study

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

A First-Principles Study of the Electronic and Structural Properties of γ-TaON

2007 ◽  
Vol 111 (14) ◽  
pp. 2745-2749 ◽  
Author(s):  
Holger Wolff ◽  
Thomas Bredow ◽  
Martin Lerch ◽  
Heikko Schilling ◽  
Elisabeth Irran ◽  
...  
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Study ◽  
Electronic And Structural Properties

Structural properties and 4f → 5d absorptions in Ce-doped LuAlO3: a first-principles study

2012 ◽  
Vol 24 (5) ◽  
pp. 055502 ◽  
Author(s):  
Lixin Ning ◽  
Fan Yang ◽  
Changkui Duan ◽  
Yongfan Zhang ◽  
Jun Liang ◽  
...  
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Study

First-principles study of the electronic and structural properties of (CdTe)n/(ZnTe)n superlattices

2014 ◽  
Vol 75 ◽  
pp. 818-830 ◽  
Author(s):  
M. Boucharef ◽  
S. Benalia ◽  
D. Rached ◽  
M. Merabet ◽  
L. Djoudi ◽  
...  
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Study ◽  
Electronic And Structural Properties

scholarly journals First principles study of the structural properties of Ni1.75Co0.25Mn1.5-xCrxIn0.5Heusler alloy

2015 ◽  
Vol 33 ◽  
pp. 02002 ◽  
Author(s):  
Oksana Pavlukhina ◽  
Vasily Buchelnikov ◽  
Vladimir Sokolovskiy
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Study
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