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

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...

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 Structural stability of Pr-related defects in diamond and electronic structure single photon source: A first-principles study

AIP Advances ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 105202 ◽  
Author(s):  
Xin Tan ◽  
Tiebang Liu ◽  
Xuejie Liu ◽  
Yuan Ren ◽  
Shiyang Sun ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structural Stability ◽  
First Principles ◽  
Single Photon ◽  
Single Photon Source ◽  
First Principles Study ◽  
Photon Source

scholarly journals First-principles study of effect of Mg doping on structural stability and electronic structure of LiCoO2 cathode material

2021 ◽  
Vol 70 (13) ◽  
pp. 138201-138201
Author(s):  
Lin Hong-Bin ◽  
◽  
Lin Chun ◽  
Chen Yue ◽  
Zhong Ke-Hua ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Cathode Material ◽  
Structural Stability ◽  
First Principles ◽  
Mg Doping ◽  
First Principles Study

A first principles study of structural stability, electronic structure and mechanical properties of beryllium alanate BeAlH5

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