The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A 3 OX: A comparative first‐principles study

2020 ◽  
Author(s):  
Muhammad A. Sattar ◽  
Mehreen Javed ◽  
Maamar Benkraouda ◽  
Noureddine Amrane
Keyword(s):  
Mechanical Properties ◽  
Structural Stability ◽  
First Principles ◽  
Lattice Dynamics ◽  
First Principles Study

A first principles study of structural stability, electronic structure and mechanical properties of ABeH3 (A = Li, Na)

2015 ◽  
Author(s):  
M. Santhosh ◽  
R. Rajeswarapalanichamy ◽  
G. Sudha Priyanga ◽  
S. Kanagaprabha ◽  
A. Murugan ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Study

scholarly journals First-principles study of structural stability, dynamical and mechanical properties of Li2FeSiO4 polymorphs

RSC Advances ◽  
2017 ◽  
Vol 7 (27) ◽  
pp. 16843-16853 ◽  
Author(s):  
P. Vajeeston ◽  
H. Fjellvåg
Keyword(s):  
Mechanical Properties ◽  
Structural Stability ◽  
First Principles ◽  
Li Ion Batteries ◽  
Next Generation ◽  
First Principles Study ◽  
High Theoretical Capacity ◽  
Li Ion

Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h g−1).

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