Effects of strain and oxygen vacancy on the electronic structure of (SrMnO3)2/(LaAlO3)2.5 (001) heterostructure

The electronic structure and optical properties of oxygen vacancy and La-doped Cd2SnO4 were calculated using the plane-wave-based pseudopotential method based on the density functional theory (DFT) within the generalized gradient approximation (GGA).

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Electronic Structure of Noncentrosymmetric α-GeO2 with Oxygen Vacancy: Ab Initio Calculations and Comparison with Experiment

The Journal of Physical Chemistry C ◽

10.1021/jp411751c ◽

2014 ◽

Vol 118 (7) ◽

pp. 3644-3650 ◽

Cited By ~ 15

Author(s):

V. V. Atuchin ◽

V. V. Kaichev ◽

I. V. Korolkov ◽

A. A. Saraev ◽

I. B. Troitskaia ◽

...

Keyword(s):

Electronic Structure ◽

Oxygen Vacancy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Comparison With Experiment

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Effect of oxygen vacancy on electronic structure and electrochemical performance of MnMoO4: Computational simulation and experimental verification

New Journal of Chemistry ◽

10.1039/d1nj05085k ◽

2022 ◽

Author(s):

Xiaoli Li ◽

Pengxi Li ◽

Fangfang Wei ◽

Xuemin Wang ◽

Weiwen Han ◽

...

Keyword(s):

Electronic Structure ◽

Hydrothermal Synthesis ◽

Oxygen Vacancy ◽

Electrochemical Performance ◽

Specific Surface ◽

Surface Area ◽

Experimental Verification ◽

Reduction Method ◽

Computational Simulation ◽

Effect Of Oxygen

Porous nanopetal of MnMoO4 with oxygen vacancy is prepared by hydrothermal synthesis and hydrogenation reduction method. The MnMoO4-OV porous nanopetal has a higher specific surface area together with a more...

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Oxygen Vacancy-Governed Opposite Catalytic Performance for C3H6 and C3H8 Combustion: The Effect of the Pt Electronic Structure and Chemisorbed Oxygen Species

Environmental Science & Technology ◽

10.1021/acs.est.1c07573 ◽

2022 ◽

Author(s):

Yarong Fang ◽

Huijuan Li ◽

Qi Zhang ◽

Chenyang Wang ◽

Jue Xu ◽

...

Keyword(s):

Electronic Structure ◽

Oxygen Vacancy ◽

Catalytic Performance ◽

Oxygen Species ◽

Chemisorbed Oxygen

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First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05445c ◽

2020 ◽

Vol 22 (46) ◽

pp. 27163-27172

Author(s):

Jongwoo Park ◽

Yu-Ning Wu ◽

Wissam A. Saidi ◽

Benjamin Chorpening ◽

Yuhua Duan

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Oxygen Vacancy ◽

First Principles ◽

Oxygen Vacancies ◽

Gas Sensing ◽

Optical Responses ◽

Sensing Applications ◽

Optical Gas Sensing ◽

The Impact

We explore via first-principles the impact of oxygen vacancies on the electronic structure and optical responses of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites, which provides a reference for optical gas sensing applications.

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