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.

First-principles study of ground-state properties of U2Mo

2014 ◽  
Vol 16 (48) ◽  
pp. 26974-26982 ◽  
Author(s):  
Xin Wang ◽  
Xiyue Cheng ◽  
Yuting Zhang ◽  
Ronghan Li ◽  
Weiwei Xing ◽  
...  
Keyword(s):  
Intermetallic Compound ◽  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Ground State Properties

By means of first-principles calculations, we have systematically investigated the structural, elastic, vibrational, thermal and electronic properties of the ground-state phase for the intermetallic compound U2Mo.

scholarly journals A first principles study of the interaction between two-dimensional black phosphorus and Al2O3dielectric

RSC Advances ◽  
2017 ◽  
Vol 7 (23) ◽  
pp. 13777-13783 ◽  
Author(s):  
Jie Sun ◽  
Na Lin ◽  
Cheng Tang ◽  
Hao Ren ◽  
Xian Zhao
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Black Phosphorus ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
First Principles Study

First principles calculations have been performed to study the structural, energetic, and electronic properties of BP on Al-terminated and hydroxylated Al2O3(0001) surfaces.

scholarly journals Anisotropic optical properties induced by uniaxial strain of monolayer C3N: a first-principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (23) ◽  
pp. 13133-13144 ◽  
Author(s):  
Qing-Yuan Chen ◽  
Ming-yang Liu ◽  
Chao Cao ◽  
Yao He
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Structural Properties ◽  
First Principles ◽  
Uniaxial Strain ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Different Strains

The optical properties, structural properties and electronic properties of a new two-dimensional (2D) monolayer C3N under different strains are studied in this paper by using first-principles calculations.

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.

scholarly journals Investigation of strain and doping on the electronic properties of single layers of C6N6 and C6N8: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (46) ◽  
pp. 27743-27751 ◽  
Author(s):  
Asadollah Bafekry ◽  
Chuong V. Nguyen ◽  
Abbas Goudarzi ◽  
Mitra Ghergherehchi ◽  
Mohsen Shafieirad
Keyword(s):  
Magnetic Properties ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
First Principles Study

Using first-principles calculations, we explore the effects of atom doping and strain on the structural, electronic, and magnetic properties of C6N6 and C6N8 monolayers.

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