scholarly journals First-principles study on phase stability and physical properties of B-site ordered Nd2FeCrO6 double perovskite

2021 ◽  
Author(s):  
Md. Didarul Islam Bhuyan ◽  
Rana Hossain ◽  
Ferdous Ara ◽  
Mohammed Abdul Basith
Keyword(s):  
Electronic Structure ◽  
Physical Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
Ground State ◽  
First Principles ◽  
Magnetic Behavior ◽  
Double Perovskite ◽  
First Principles Study

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_2$CrFeO$_6$ have been reported. Initially, the ground state of the parent single...

scholarly journals First-Principles Study of Structural Stability and Electronic Structure of CdS Nanoclusters

2008 ◽  
Vol 112 (22) ◽  
pp. 8206-8214 ◽  
Author(s):  
S. Datta ◽  
M. Kabir ◽  
T. Saha-Dasgupta ◽  
D. D. Sarma
Keyword(s):  
Electronic Structure ◽  
Structural Stability ◽  
First Principles ◽  
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

Phase Stability and Physical Properties of Manganese Borides: A First-Principles Study

2011 ◽  
Vol 115 (43) ◽  
pp. 21429-21435 ◽  
Author(s):  
Bing Wang ◽  
Xiang Li ◽  
Yuan Xu Wang ◽  
Yu Fei Tu
Keyword(s):  
Physical Properties ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Study
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