scholarly journals Phase stability of ScN-based solid solutions for thermoelectric applications from first-principles calculations

2013 ◽  
Vol 114 (7) ◽  
pp. 073512 ◽  
Author(s):  
Sit Kerdsongpanya ◽  
Björn Alling ◽  
Per Eklund
Keyword(s):  
Solid Solutions ◽  
Phase Stability ◽  
First Principles ◽  
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.

Formation of solid solutions of gallium in Fe–Cr and Fe–Co alloys: Mössbauer studies and first-principles calculations

2014 ◽  
Vol 614 ◽  
pp. 297-304 ◽  
Author(s):  
V.V. Serikov ◽  
N.M. Kleinerman ◽  
A.V. Vershinin ◽  
N.V. Mushnikov ◽  
A.V. Protasov ◽  
...  
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
First Principles Calculations ◽  
Mössbauer Studies ◽  
Co Alloys

Parameterization of dilute Ising model for iron-containing lanthanum gallate and aluminate solid solutions based on first-principles calculations

2020 ◽  
Vol 348 ◽  
pp. 115283
Author(s):  
Robert A. Evarestov ◽  
Andrei V. Bandura ◽  
Mariia D. Sapova ◽  
Dmitry A. Korolev ◽  
Natalia V. Chezhina
Keyword(s):  
Ising Model ◽  
Solid Solutions ◽  
First Principles ◽  
Lanthanum Gallate ◽  
First Principles Calculations ◽  
Dilute Ising Model
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