First-principles studies on α-Fe2O3 surface slabs and mechanistic elucidation of a g-C3N4/α-Fe2O3 heterojunction

First-principles calculations were carried out to explore the surface energies and electronic properties of α-Fe2O3 surface slabs. Further, to enhance the photocatalytic activity of Fe2O3, an alternative effective strategy was to examine Fe2O3-based heterostructures.

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High-performance thermal sensitive VO2(B) thin films prepared by sputtering with TiO2(A) buffer layer and first-principles calculations study

RSC Advances ◽

10.1039/c7ra03239k ◽

2017 ◽

Vol 7 (47) ◽

pp. 29496-29504 ◽

Cited By ~ 9

Author(s):

Zhuohan Ding ◽

Yuanyuan Cui ◽

Dongyun Wan ◽

Hongjie Luo ◽

Yanfeng Gao

Keyword(s):

Thin Films ◽

Electronic Properties ◽

Buffer Layer ◽

First Principles ◽

Elastic Strain ◽

High Performance ◽

Effective Strategy ◽

First Principles Calculations

We present an effective strategy to modify the electronic properties of VO2(B) by inducing elastic strain with TiO2(A) buffer layer.

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Photoactivity and electronic properties of graphene-like materials and TiO2 composites using first-principles calculations

RSC Advances ◽

10.1039/c6ra12980c ◽

2016 ◽

Vol 6 (70) ◽

pp. 65315-65321 ◽

Cited By ~ 7

Author(s):

Hongtao Gao ◽

Baichuan Lu ◽

Dongyang Li ◽

Fengjuan Guo ◽

Dongmei Dai ◽

...

Keyword(s):

Photocatalytic Activity ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Electron Hole

Electrons in HOMO consisted of O2p from TiO2 could be directly excited to LUMO composed by the hybridized orbital from GLM and TiO2 under irradiation. The well-separated electron–hole pairs induced an enhanced photocatalytic activity of TiO2/GLM.

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

Physica B Condensed Matter ◽

10.1016/j.physb.2021.412825 ◽

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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Identification of the structural, electronic properties, and ionic diffusion kinetics of Na3Cr2(PO4)3 by first-principles calculations

Electrochimica Acta ◽

10.1016/j.electacta.2021.138157 ◽

2021 ◽

Vol 379 ◽

pp. 138157

Author(s):

Muhammad Mamoor ◽

Ruqian Lian ◽

Dashuai Wang ◽

Yaying Dou ◽

Yizhan Wang ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Ionic Diffusion ◽

First Principles Calculations ◽

Diffusion Kinetics ◽

Kinetics Of

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Electronic properties of group-IV monochalcogenide nanoribbons: Studied from first-principles calculations

Physics Letters A ◽

10.1016/j.physleta.2017.09.048 ◽

2017 ◽

Vol 381 (44) ◽

pp. 3747-3753 ◽

Cited By ~ 4

Author(s):

Rui Li ◽

Hong Cao ◽

Jinming Dong

Keyword(s):

Electronic Properties ◽

First Principles ◽

Group Iv ◽

First Principles Calculations

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Influence of vacancy on the elastic properties, ductility and electronic properties of hexagonal C40 MoSi2 from first-principles calculations

Vacuum ◽

10.1016/j.vacuum.2020.109438 ◽

2020 ◽

Vol 179 ◽

pp. 109438 ◽

Cited By ~ 8

Author(s):

Yong Pan ◽

Jie Wang ◽

Dajun Wang ◽

Hong Deng

Keyword(s):

Electronic Properties ◽

Elastic Properties ◽

First Principles ◽

First Principles Calculations

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First-principles calculations of structural, magnetic phase stability and electronic properties of RVO4 compounds

Computational Materials Science ◽

10.1016/j.commatsci.2012.10.005 ◽

2013 ◽

Vol 68 ◽

pp. 361-366 ◽

Cited By ~ 9

Author(s):

M. Moussa ◽

M. Djermouni ◽

S. Kacimi ◽

M. Azzouz ◽

A. Dahani ◽

...

Keyword(s):

Electronic Properties ◽

Phase Stability ◽

First Principles ◽

Magnetic Phase ◽

First Principles Calculations

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Structural and Electronic Properties of (Al2O3)n Clusters with n = 1–10 from First Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp2050614 ◽

2011 ◽

Vol 115 (37) ◽

pp. 18111-18121 ◽

Cited By ~ 39

Author(s):

Amol B. Rahane ◽

Mrinalini D. Deshpande ◽

Vijay Kumar

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Structural And Electronic Properties

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Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽

10.1039/c5ra16877e ◽

2015 ◽

Vol 5 (102) ◽

pp. 83876-83879 ◽

Cited By ~ 23

Author(s):

Chengyong Xu ◽

Paul A. Brown ◽

Kevin L. Shuford

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Plane Strain ◽

Material Properties ◽

First Principles ◽

Tensile Strain ◽

First Principles Calculations ◽

Direct Band Gap ◽

Direct Band ◽

Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

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SURFACE ENERGY ENGINEERING OF Cu SURFACE BY STRAIN: FIRST-PRINCIPLES CALCULATIONS

Surface Review and Letters ◽

10.1142/s0218625x13500546 ◽

2013 ◽

Vol 20 (06) ◽

pp. 1350054 ◽

Cited By ~ 4

Author(s):

L. HE ◽

Y. W. LIU ◽

W. J. TONG ◽

J. G. LIN ◽

X. F. WANG

Keyword(s):

Surface Energy ◽

First Principles ◽

Strain Distribution ◽

First Principles Calculations ◽

Surface Energies ◽

Energy Engineering

Surface energies of strained Cu surfaces were studied systematically using first-principles methods. Results showed that the strain-stabilization of Cu surface was anisotropic and strongly related to the strain distribution. This strain-induced approach could be used as an effective way to engineer the surface energies of metals.

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