Geometric and Electronic Properties of Sn-Doped TiO2 from First-Principles Calculations

2008 ◽  
Vol 113 (2) ◽  
pp. 650-653 ◽  
Author(s):  
Run Long ◽  
Ying Dai ◽  
Baibiao Huang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Doped Tio2 ◽  
Geometric And Electronic Properties

scholarly journals Substrate-induced structures of bismuth adsorption on graphene: a first principles study

2016 ◽  
Vol 18 (28) ◽  
pp. 18978-18984 ◽  
Author(s):  
Shih-Yang Lin ◽  
Shen-Lin Chang ◽  
Hsin-Hsien Chen ◽  
Shu-Hsuan Su ◽  
Jung-Chun Huang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Monolayer Graphene ◽  
First Principles Calculations ◽  
Adsorbed Monolayer ◽  
First Principles Study ◽  
Geometric And Electronic Properties

The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of a substrate, are investigated by first-principles calculations.

FIRST-PRINCIPLES STUDY OF OXYGEN-VACANCY Cu2O (111) SURFACE

2012 ◽  
Vol 11 (06) ◽  
pp. 1261-1280 ◽  
Author(s):  
HUANWEN WU ◽  
NING ZHANG ◽  
HONGMING WANG ◽  
SANGUO HONG
Keyword(s):  
Oxygen Vacancy ◽  
Electronic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Oxygen Vacancies ◽  
Vacancy Formation ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Formation Energies ◽  
Geometric And Electronic Properties

Geometric and electronic properties and vacancy formation energies for two kinds of oxygen-vacancy Cu 2 O (111) surfaces have been investigated by first-principles calculations. Results show that the relaxation happens mainly on the top three trilayers of surfaces. Two vacancies trap electrons of -0.11e and -0.27e, respectively. The effects of oxygen vacancies on the electronic structures are found rather localized. The electronic structures suggest that the oxygen vacancies enhance the electron donating ability of the surfaces to some extent. The energies of 1.75 and 1.43 eV for the formation of oxygen vacancies are rather low, which indicates the partially reduced surfaces are stable and easy to produce.

scholarly journals Essential geometric and electronic properties in stage-n graphite alkali-metal-intercalation compounds

RSC Advances ◽  
2020 ◽  
Vol 10 (40) ◽  
pp. 23573-23581 ◽  
Author(s):  
Wei-Bang Li ◽  
Shih-Yang Lin ◽  
Ngoc Thanh Thuy Tran ◽  
Ming-Fa Lin ◽  
Kuang-I Lin
Keyword(s):  
Alkali Metal ◽  
Electronic Properties ◽  
First Principles ◽  
Intercalation Compounds ◽  
First Principles Calculations ◽  
The Rich ◽  
Geometric And Electronic Properties

The rich and unique properties of the stage-n graphite alkali-metal-intercalation compounds are fully investigated by 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
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