Thermodynamic Theory of the Phase Diagram of Mixed Transition-Metal Oxides

1972 ◽  
Vol 5 (9) ◽  
pp. 3708-3714 ◽  
Author(s):  
B. Alascio ◽  
V. Grünfeld ◽  
Arturo López
Keyword(s):  
Phase Diagram ◽  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Thermodynamic Theory ◽  
Mixed Transition

Coloured coatings containing mixed transition metal oxides

1988 ◽  
Vol 100 (1-3) ◽  
pp. 494-500 ◽  
Author(s):  
Alicia Duran ◽  
JoséM. Fernandez Navarro ◽  
Pedro Mazon ◽  
Angel Joglar
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Mixed Transition

scholarly journals Covalency, double-counting, and the metal-insulator phase diagram in transition metal oxides

2012 ◽  
Vol 86 (19) ◽  
Author(s):  
Xin Wang ◽  
M. J. Han ◽  
Luca de' Medici ◽  
Hyowon Park ◽  
C. A. Marianetti ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Double Counting ◽  
Metal Insulator

ChemInform Abstract: Mixed Transition-Metal Oxides: Design, Synthesis, and Energy-Related Applications

ChemInform ◽  
2014 ◽  
Vol 45 (19) ◽  
pp. no-no
Author(s):  
Changzhou Yuan ◽  
Hao Bin Wu ◽  
Yi Xie ◽  
Xiong Wen Lou
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Design Synthesis ◽  
Mixed Transition

scholarly journals Mixing ReaxFF Parameters for Transition Metal Oxides Using Force-Matching Method.

2021 ◽  
Author(s):  
Adam Włodarczyk ◽  
Mariusz Uchroński ◽  
Agata Podsiadły-Paszkowska ◽  
Joanna Irek ◽  
Bartlomiej Szyja
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Md Simulation ◽  
Matching Method ◽  
Dft Simulation ◽  
Force Matching ◽  
Mixed Transition ◽  
Best Parameters ◽  
Stable Structures

Abstract We present the development of the method for the refitting the ReaxFF parameters for a system consisting of the mixed transition metal oxides. We have tested several methods allowing to calculate the differences between the vectors of the forces acting on atoms obtained from the reference DFT simulation and the parameters-dependent ReaxFF. We conclude that the footrule method yields the best parameters among the investigated options. We then validate the parameters using the system consisting of the hematite supported (TiO2)n clusters. The results indicate the refitted parameters allow to obtain much better geometries of the clusters upon MD simulation on the ReaxFF level, and despite the short timescale lead to the stable structures.

scholarly journals Phase Diagram of Electronic Models for Transition Metal Oxides in One Dimension

1997 ◽  
Vol 79 (4) ◽  
pp. 713-716 ◽  
Author(s):  
Jose Riera ◽  
Karen Hallberg ◽  
Elbio Dagotto
Keyword(s):  
Phase Diagram ◽  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
One Dimension
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