Oxygen vacancies in N doped anatase TiO2: Experiment and first-principles calculations

Abdul K. Rumaiz; J. C. Woicik; E. Cockayne; H. Y. Lin; G. Hassnain Jaffari; S. I. Shah

doi:10.1063/1.3272272

Oxygen vacancies in N doped anatase TiO2: Experiment and first-principles calculations

Applied Physics Letters ◽

10.1063/1.3272272 ◽

2009 ◽

Vol 95 (26) ◽

pp. 262111 ◽

Cited By ~ 115

Author(s):

Abdul K. Rumaiz ◽

J. C. Woicik ◽

E. Cockayne ◽

H. Y. Lin ◽

G. Hassnain Jaffari ◽

...

Keyword(s):

First Principles ◽

Oxygen Vacancies ◽

Anatase Tio2 ◽

First Principles Calculations

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First principles calculations of optical properties for oxygen vacancies in binary metal oxides

The Journal of Chemical Physics ◽

10.1063/1.5078682 ◽

2019 ◽

Vol 150 (4) ◽

pp. 044702 ◽

Cited By ~ 8

Author(s):

Jack Strand ◽

Sergey K. Chulkov ◽

Matthew B. Watkins ◽

Alexander L. Shluger

Keyword(s):

Optical Properties ◽

Metal Oxides ◽

First Principles ◽

Oxygen Vacancies ◽

First Principles Calculations ◽

Binary Metal ◽

Binary Metal Oxides

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Local condensation around oxygen vacancies in t-LaNbO4 from first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/b813881h ◽

2009 ◽

Vol 11 (27) ◽

pp. 5550 ◽

Cited By ~ 19

Author(s):

Akihide Kuwabara ◽

Reidar Haugsrud ◽

Svein Stølen ◽

Truls Norby

Keyword(s):

First Principles ◽

Oxygen Vacancies ◽

First Principles Calculations

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Hydrogen evolution/spillover effect of single cobalt atom on anatase TiO2 from first-principles calculations

Applied Surface Science ◽

10.1016/j.apsusc.2020.147831 ◽

2021 ◽

Vol 536 ◽

pp. 147831

Author(s):

Kang Yang ◽

Gang Zhou

Keyword(s):

Hydrogen Evolution ◽

First Principles ◽

Spillover Effect ◽

Cobalt Atom ◽

Anatase Tio2 ◽

First Principles Calculations

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Correlation between Crystallinity and Formation of Oxygen Vacancies in IGZO - Comparison between Crystal and Amorphous Using First-Principles Calculations -

10.7567/ssdm.2015.m-6-2 ◽

2015 ◽

Author(s):

T. Hiramatsu ◽

M. Nakashima ◽

E. Kikuchi ◽

N. Ishihara ◽

M. Tsubuku ◽

...

Keyword(s):

First Principles ◽

Oxygen Vacancies ◽

First Principles Calculations

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First principles calculations of electronic and optical properties of Mo and C co-doped anatase TiO2

Applied Physics A ◽

10.1007/s00339-014-8433-0 ◽

2014 ◽

Vol 117 (2) ◽

pp. 831-839 ◽

Cited By ~ 10

Author(s):

H. X. Zhu ◽

J.-M. Liu

Keyword(s):

Optical Properties ◽

First Principles ◽

Anatase Tio2 ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Co Doped

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Effects of oxygen vacancy on 3d transition-metal doped anatase TiO2: First principles calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2016.01.040 ◽

2016 ◽

Vol 647 ◽

pp. 36-41 ◽

Cited By ~ 19

Author(s):

Ya Fei Zhao ◽

Can Li ◽

Song Lu ◽

Li Jin Yan ◽

Yin Yan Gong ◽

...

Keyword(s):

Transition Metal ◽

Oxygen Vacancy ◽

First Principles ◽

Anatase Tio2 ◽

First Principles Calculations ◽

Metal Doped

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Effect of oxygen vacancies on the electronic and optical properties of tungsten oxide from first principles calculations

Journal of Applied Physics ◽

10.1063/1.4972038 ◽

2016 ◽

Vol 120 (23) ◽

pp. 233105 ◽

Cited By ~ 19

Author(s):

Faisal Mehmood ◽

Ruth Pachter ◽

Neil R. Murphy ◽

Walter E. Johnson ◽

Chintalapalle V. Ramana

Keyword(s):

Optical Properties ◽

Tungsten Oxide ◽

First Principles ◽

Oxygen Vacancies ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Effect Of Oxygen

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First-principles calculations on Hg-doped anatase TiO2 with and without O vacancy

Solid State Communications ◽

10.1016/j.ssc.2013.04.017 ◽

2013 ◽

Vol 165 ◽

pp. 15-18 ◽

Cited By ~ 8

Author(s):

S.K. Zheng ◽

Guohao Wu ◽

Lei Liu

Keyword(s):

First Principles ◽

Anatase Tio2 ◽

First Principles Calculations ◽

O Vacancy

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First-principles calculations on electronic structures of Zn adsorbed on the anatase TiO2 (101) surface having oxygen vacancy and hydroxyl groups

Acta Physica Sinica ◽

10.7498/aps.62.187101 ◽

2013 ◽

Vol 62 (18) ◽

pp. 187101

Author(s):

Ma Li-Sha ◽

Zhang Qian-Cheng ◽

Cheng Lin

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Electronic Structures ◽

Anatase Tio2 ◽

Hydroxyl Groups ◽

First Principles Calculations

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Formation of oxygen vacancies in Li2FeSiO4: first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02539b ◽

2021 ◽

Vol 23 (36) ◽

pp. 20444-20452

Author(s):

Lihong Zhang ◽

Shunqing Wu ◽

Jianwei Shuai ◽

Zhufeng Hou ◽

Zizhong Zhu

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Formation Energy ◽

Oxygen Vacancies ◽

Vacancy Formation Energy ◽

Vacancy Formation ◽

First Principles Calculations ◽

Temperature And Pressure

The oxygen vacancy (left panel) and the vacancy formation energy as a function of temperature and pressure (right panel).

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