Investigation of structural stability and electronic properties of CuN, AgN and AuN by first principles calculations

2007 ◽  
Vol 362 (1) ◽  
pp. 73-83 ◽  
Author(s):  
M.B. Kanoun ◽  
S. Goumri-Said
Keyword(s):  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations

Controlling of the electronic properties of WS2 and graphene oxide heterostructures from first-principles calculations

2017 ◽  
Vol 5 (1) ◽  
pp. 201-207 ◽  
Author(s):  
Mingye Yang ◽  
Lu Wang ◽  
Tingjun Hou ◽  
Youyong Li
Keyword(s):  
Graphene Oxide ◽  
Work Function ◽  
Band Gap ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Oxide Heterostructures

We investigated the structural stability and electronic properties of WS2 and graphene oxide (GO) heterostructures via first-principles calculations. It is found that the band gap and the work function of the WS2/GO heterostructures can be efficiently tuned by changing the oxygen functionals and its concentrations.

Structural stability and bonding nature of Li–Sn–carbon nanocomposites as Li-ion battery anodes: first principles approach

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 123-129 ◽  
Author(s):  
T. K. Bijoy ◽  
J. Karthikeyan ◽  
P. Murugan
Keyword(s):  
Carbon Nanotube ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Li Ion Battery ◽  
Carbon Nanocomposites ◽  
Graphene Nanocomposites ◽  
Li Ion

The atomic structural stability and electronic properties of LinSn4–carbon nanotube (CNT) and LinSn4–graphene nanocomposites were studied by first principles calculations.

Structural Phase Stability and Electronic Properties of Magnesium under High Pressure from First-Principles Calculations

2014 ◽  
Vol 668-669 ◽  
pp. 64-69
Author(s):  
Qiu Xiang Liu ◽  
Rui Jun Zhang ◽  
Fang Zhang
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Pseudopotential Calculations ◽  
Bcc Structure ◽  
Hcp Structure ◽  
Structure Properties

First-principles pseudopotential calculations have been performed to investigate the structural stability and electronic properties of magnesium considering three possible structures under high pressure. The results show that magnesium crystallizes in the hcp structure is to be the most stable structure at the ground state, because of the lowest total energy. Magnesium undergoes a pressure-induced phase transition from the hcp structure to bcc structure at 65 GPa. And no further transition is found up to 220 GPa. The electronic structure properties of three structures of magnesium are also calculated and discussed. The structural stability mechanism is also explained through the electronic structures of three phases.

Structural stability and electronic properties of an octagonal allotrope of two dimensional boron nitride

2017 ◽  
Vol 46 (13) ◽  
pp. 4259-4264 ◽  
Author(s):  
Lauren Takahashi ◽  
Keisuke Takahashi
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

An octagonal allotrope of two dimensional boron nitride is explored through first principles calculations.

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations
Sign in / Sign up

Export Citation Format

Share Document