Temperature dependent phase stability of Ti(C1−N ) solid solutions using first-principles calculations

2017 ◽  
Vol 43 (1) ◽  
pp. 650-657 ◽  
Author(s):  
Jiwoong Kim ◽  
Hanjung Kwon ◽  
Chang Woo Kwon
Keyword(s):  
Solid Solutions ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Temperature Dependent

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 The thermal stability of FAPbBr3 nanocrystals from temperature-dependent photoluminescence and first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44373-44381
Author(s):  
Xiaozhe Wang ◽  
Qi Wang ◽  
Zhijun Chai ◽  
Wenzhi Wu
Keyword(s):  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Time Resolved ◽  
First Principle Calculations ◽  
Steady State Time ◽  
Time Resolved Photoluminescence ◽  
Thermal Stability Of ◽  
Temperature Dependent Photoluminescence

The thermal properties of FAPbBr3 perovskite nanocrystals (PNCs) is investigated by use of temperature-dependent steady-state/time-resolved photoluminescence and first-principle 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
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