Periodic density functional theory study of maghemite (001) surface. Structure and electronic properties

2018 ◽  
Vol 677 ◽  
pp. 239-253 ◽  
Author(s):  
Yenner L. Bentarcurt ◽  
Mónica Calatayud ◽  
Jaime Klapp ◽  
Fernando Ruette
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Structural, magnetic, and electronic properties and stability of 3d-TM substituted single-walled zigzag BNNTs: A density functional theory study

2021 ◽  
pp. e00575
Author(s):  
A. Jalalinejad ◽  
M. Yeganegy ◽  
M. Farokhzad ◽  
M. Bagheri ◽  
A. Bahari ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Density functional theory study on the effect of OH and Cl adsorption on the surface structure of α-Fe2O3

2017 ◽  
Vol 1100 ◽  
pp. 91-101 ◽  
Author(s):  
Qin Pang ◽  
Hossein DorMohammadi ◽  
O. Burkan Isgor ◽  
Líney Árnadóttir
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

2019 ◽  
Vol 13 (4) ◽  
pp. 357-364
Author(s):  
R. Majidi ◽  
H. Eftekhari ◽  
H. Bayat ◽  
Kh. Rahmani ◽  
A. M. Khairogli
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Band Gaps ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nanoelectronic Devices ◽  
Hexagonal Shape ◽  
Structural And Electronic Properties ◽  
Cohesive Energies

Abstract The effect of BN nanodots with hexagonal shape on the electronic properties of α- and β-graphyne sheets is investigated. The structural and electronic properties of α- and β-graphyne sheets doped with BN nanodots are studied by using density functional theory. The cohesive energies of the systems indicate all considered structures are thermally stable. It is found that hexagonal BN nanodots can effectively open the band gap in α- and β-graphyne sheets. It means BN nanodots change α- and β-graphyne sheets from semimetal to semiconductor. The BN nanodots with different sizes are considered. It is found that band gaps of the studied α- and β-graphyne sheets doped with BN nanodots increase with the increase in the size of BN nanodots. Hence, α- and β-graphyne sheets doped with BN nanodots are promising materials for use in nanoelectronic devices based on semiconductors.

Geometrical, energetic and electronic properties of Au n –(C 3 H 6 O) m complexes ( n = 3, 5, m ≤ n ): A density functional theory study

2010 ◽  
Vol 19 (8) ◽  
pp. 083602 ◽  
Author(s):  
Li Ying-Chun ◽  
Yang Chuan-Lu ◽  
Sun Mei-Yu ◽  
Li Xiao-Xia ◽  
An Yi-Peng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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