Structural, chemical bonding and optoelectronic properties of Mg doped zinc chalcogenides: A first principles study

2014 ◽  
Vol 26 ◽  
pp. 681-689 ◽  
Author(s):  
Naeem Ullah ◽  
G. Murtaza ◽  
R. Khenata ◽  
Jan Rehman ◽  
Haleem Ud Din ◽  
...  
Keyword(s):  
Chemical Bonding ◽  
First Principles ◽  
Optoelectronic Properties ◽  
First Principles Study ◽  
Mg Doped

Ferromagnetic coupling in Mg-doped passivated AlN nanowires: A first-principles study

2011 ◽  
Vol 249 (1) ◽  
pp. 185-189 ◽  
Author(s):  
Zhen-Kun Tang ◽  
Ling-Ling Wang ◽  
Li-Ming Tang ◽  
Xiao-Fei Li ◽  
Wen-Zhi Xiao ◽  
...  
Keyword(s):  
First Principles ◽  
Ferromagnetic Coupling ◽  
First Principles Study ◽  
Mg Doped

scholarly journals First Principles Study on ELNES and Chemical Bonding at Metal/ceramic Interface

Materia Japan ◽  
2006 ◽  
Vol 45 (12) ◽  
pp. 871-871
Author(s):  
Teruyasu Mizoguchi ◽  
Yuichi Ikuhara ◽  
Takeo Sasaki ◽  
Shingo Tanaka ◽  
Masanori Kohyama ◽  
...  
Keyword(s):  
Chemical Bonding ◽  
First Principles ◽  
First Principles Study ◽  
Metal Ceramic

Hydrogen Adsorption of Mg-Doped Graphene Oxide: A First-Principles Study

2013 ◽  
Vol 117 (9) ◽  
pp. 4337-4344 ◽  
Author(s):  
Chu Chen ◽  
Jun Zhang ◽  
Bei Zhang ◽  
Hai Ming Duan
Keyword(s):  
Graphene Oxide ◽  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Study ◽  
Doped Graphene ◽  
Mg Doped

First-Principles Study on the Clean and Nb Doped TiO2(110)γ-TiAl(111) Interfaces

2012 ◽  
Vol 602-604 ◽  
pp. 555-558 ◽  
Author(s):  
Hui Nan Hao ◽  
Xu Wang ◽  
Fu He Wang
Keyword(s):  
Structural Stability ◽  
Density Of States ◽  
Chemical Bonding ◽  
First Principles ◽  
Adhesion Energy ◽  
First Principles Calculations ◽  
First Principles Study

In this paper, the structural stability, adhesion and chemical bonding of the TiO2 (110)/TiAl (111) interface are investigated by the first-principles calculations. We predict the maximum adhesion energy of 1.91J/m2 of the TiO2/TiAl interface. We also calculated the Nb doped interface, and found that the doped Nb atom prefers to replace the Ti atom at the second layer of TiAl slab. The atomic geometry and density of states are analyzed. The results show that the effect of doped Nb is localized and insignificant on the TiO2 (110)/TiAl(111) interface.

Structural, Mechanical and Optoelectronic Properties of Y2M2O7 (M = Ti, V and Nb) Pyrochlores: A First Principles Study

2017 ◽  
Vol 46 (7) ◽  
pp. 4640-4648 ◽  
Author(s):  
Noor Ullah ◽  
Zahid Ali ◽  
Imad Khan ◽  
Gul Rehman ◽  
Iftikhar Ahmad
Keyword(s):  
First Principles ◽  
Optoelectronic Properties ◽  
First Principles Study
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