Electronic Structures of Antisite Defects in Chiral (6,2) SiC Nanotubes

Antisite defects are common defects in nanotube materials and have seriously impacts on their electronic properties. Based on density-functional theory calculations, the electronic structures of the antisite defective chiral (6, 2) SiCNTs are investigated. C antisite and Si antisite lead to the formation of a depression and a bump in the surface of the nanotube, respectively. In the band gap of the SiCNT with a C antisite defect, the occupied level near the top of the valence band is formed, while the unoccupied level originating from the Si antisite defect enters the conduction band of the SiCNT.

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Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

Journal of Materials Chemistry A ◽

10.1039/c6ta03659g ◽

2016 ◽

Vol 4 (29) ◽

pp. 11498-11506 ◽

Cited By ~ 31

Author(s):

Taehun Lee ◽

Yonghyuk Lee ◽

Woosun Jang ◽

Aloysius Soon

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Water Splitting ◽

Anode Material ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Good Alternative ◽

Functional Theory ◽

Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

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Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06785a ◽

2017 ◽

Vol 19 (5) ◽

pp. 3679-3687 ◽

Cited By ~ 10

Author(s):

Tao Yang ◽

Masahiro Ehara

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

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Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽

10.1039/c4ra12563k ◽

2015 ◽

Vol 5 (1) ◽

pp. 760-769 ◽

Cited By ~ 25

Author(s):

Shuguang Zhang ◽

Ning Han ◽

Xiaoyao Tan

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Dft Calculations ◽

Phase Diagrams ◽

Thermodynamic Stability ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

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Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00990b ◽

2018 ◽

Vol 20 (27) ◽

pp. 18844-18849 ◽

Cited By ~ 3

Author(s):

Hengxin Tan ◽

Yuanchang Li ◽

S. B. Zhang ◽

Wenhui Duan

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Density Functional ◽

Local Density ◽

Density Functional Theory Calculations ◽

Optimal Choice ◽

Functional Theory ◽

Hartree Fock ◽

Local Density Functional Theory ◽

Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

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Annealing effects on the structural and dielectric properties of (Nb + In) co-doped rutile TiO2 ceramics

RSC Advances ◽

10.1039/c9ra00564a ◽

2019 ◽

Vol 9 (15) ◽

pp. 8364-8368 ◽

Cited By ~ 5

Author(s):

Lanling Zhao ◽

Jun Wang ◽

Zhigang Gai ◽

Jichao Li ◽

Jian Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Dielectric Properties ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Rutile Tio2 ◽

Annealing Effects ◽

Co Doped

Density functional theory calculations were conducted to investigate the electronic structures of rutile Ti16O32, Ti13Nb2InO32, and Ti13Nb2InO31 systems.

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