scholarly journals Transition Metal Substitution of Hollandite α-MnO2: Enhanced Potential and Structural Stability on Lithiation from First-Principles Calculation

2019 ◽  
Vol 123 (41) ◽  
pp. 25042-25051 ◽  
Author(s):  
Alexander B. Brady ◽  
Killian R. Tallman ◽  
Esther S. Takeuchi ◽  
Amy C. Marschilok ◽  
Kenneth J. Takeuchi ◽  
...  
Keyword(s):  
Transition Metal ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculation ◽  
Metal Substitution ◽  
Transition Metal Substitution

scholarly journals First principles study for band engineering of KNbO3 with 3d transition metal substitution

RSC Advances ◽  
2019 ◽  
Vol 9 (13) ◽  
pp. 7551-7559 ◽  
Author(s):  
Yunting Liang ◽  
Guosheng Shao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Substitution ◽  
Band Engineering ◽  
First Principles Study ◽  
Transition Metal Substitution

Band engineering of KNbO3 through 3d transition metal substitution of Nb.

Comprehensive first-principles study of transition-metal substitution in the γ phase of nickel-based superalloys

Calphad ◽  
2018 ◽  
Vol 61 ◽  
pp. 41-49 ◽  
Author(s):  
Weiliang Chen ◽  
Weiwei Xing ◽  
Hui Ma ◽  
Xueyong Ding ◽  
Xing-Qiu Chen ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Substitution ◽  
First Principles Study ◽  
Transition Metal Substitution

Transition metal substitution in Fe2P-based MnFe0.95P0.50Si0.50 magnetocaloric compounds

2018 ◽  
Vol 730 ◽  
pp. 392-398 ◽  
Author(s):  
Z.Q. Ou ◽  
N.H. Dung ◽  
L. Zhang ◽  
L. Caron ◽  
E. Torun ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Substitution ◽  
Transition Metal Substitution
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