First-principles study on the physical properties of a layered ZnO with hexagonal α-BN structure

2016 ◽  
Vol 233 ◽  
pp. 41-45
Author(s):  
Y.L. Su ◽  
Q.Y. Zhang ◽  
J.J. Zhao
Keyword(s):  
Physical Properties ◽  
First Principles ◽  
First Principles Study

Physical Properties of III-Antiminodes — a First Principles Study

2009 ◽  
Vol 52 (3) ◽  
pp. 527-533 ◽  
Author(s):  
Rashid Ahmed ◽  
Fazal-E-Aleem ◽  
S. Javad Hashemifar ◽  
Haris Rashid ◽  
H Akbarzadeh
Keyword(s):  
Physical Properties ◽  
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...

Stability and physical properties tuning via interstitials chemical engineering of Zr5Sn3: a first-principles study

2019 ◽  
Vol 54 (14) ◽  
pp. 10284-10296
Author(s):  
Hongmei Chen ◽  
Yu Cao ◽  
Ke Liu ◽  
Xiaoma Tao ◽  
Yulu Zhou ◽  
...  
Keyword(s):  
Physical Properties ◽  
First Principles ◽  
Chemical Engineering ◽  
First Principles Study

scholarly journals Exploration of stable stoichiometries, physical properties and hardness in the Rh–Si system: a first-principles study

RSC Advances ◽  
2015 ◽  
Vol 5 (66) ◽  
pp. 53497-53503 ◽  
Author(s):  
Jing-Jing Wang ◽  
Andreas Hermann ◽  
Xiao-Yu Kuang ◽  
Yuan-Yuan Jin ◽  
Cheng Lu ◽  
...  
Keyword(s):  
Physical Properties ◽  
First Principles ◽  
First Principles Study ◽  
System A ◽  
System P

Exploration of stable stoichiometries of the Rh–Si system.

First-principles study of the crystal structures and physical properties of H18-BN and Rh6-BN

2016 ◽  
Vol 380 (46) ◽  
pp. 3891-3896 ◽  
Author(s):  
Xiao-Yan Ren ◽  
Chun-Xiang Zhao ◽  
Chun-Yao Niu ◽  
Jia-Qi Wang ◽  
Yu Jia ◽  
...  
Keyword(s):  
Physical Properties ◽  
Crystal Structures ◽  
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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