Role of Lattice Strain and Defect Chemistry on the Oxygen Vacancy Migration at the (8% Y2O3-ZrO2) / SrTiO3 Hetero-Interface: A First Principles Study

ECS Meeting Abstracts ◽

10.1149/ma2009-02/12/1311 ◽

2009 ◽

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Lattice Strain ◽

Defect Chemistry ◽

First Principles Study ◽

Vacancy Migration

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Role of Lattice Strain and Defect Chemistry on the Oxygen Vacancy Migration at the (8.3% Y2O3-ZrO2) / SrTiO3 Hetero-Interface: A First Principles Study

ECS Transactions ◽

10.1149/1.3205696 ◽

2019 ◽

Vol 25 (2) ◽

pp. 1599-1609 ◽

Author(s):

Akihiro Kushima ◽

Bilge Yildiz

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Lattice Strain ◽

Defect Chemistry ◽

First Principles Study ◽

Vacancy Migration

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First principles study of oxygen vacancy migration in tantalum pentoxide

Journal of Applied Physics ◽

10.1063/1.1637132 ◽

2004 ◽

Vol 95 (3) ◽

pp. 954-957 ◽

Author(s):

R. Ramprasad

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Tantalum Pentoxide ◽

First Principles Study ◽

Vacancy Migration

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First-Principles Study on Electronic Structure and Spin State of Rutile (Ti,Co)O2by Self-Interaction-Corrected Local Density Approximation: Role of Oxygen Vacancy

Applied Physics Express ◽

10.1143/apex.2.053004 ◽

2009 ◽

Vol 2 ◽

pp. 053004 ◽

Author(s):

Hidetoshi Kizaki ◽

Masayuki Toyoda ◽

Kazunori Sato ◽

Hiroshi Katayama-Yoshida

Keyword(s):

Electronic Structure ◽

Oxygen Vacancy ◽

First Principles ◽

Local Density Approximation ◽

Local Density ◽

Density Approximation ◽

First Principles Study

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On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites: Formation, Structure, Reactivity, and Aging of Ti−Peroxo Oxidizing Intermediates. A First Principles Study

The Journal of Physical Chemistry B ◽

10.1021/jp065494m ◽

2006 ◽

Vol 110 (43) ◽

pp. 21651-21661 ◽

Author(s):

Eleonora Spanó ◽

Gloria Tabacchi ◽

Aldo Gamba ◽

Ettore Fois

Keyword(s):

First Principles ◽

First Principles Study

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First-Principles Study of ABO3: Role of the B–O Coulomb Repulsions for Ferroelectricity and Piezoelectricity

Ferroelectrics - Characterization and Modeling ◽

10.5772/17487 ◽

2011 ◽

Author(s):

Kaoru Miura

Keyword(s):

First Principles ◽

First Principles Study

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Role of heteroatoms in the adsorption of thiazole on Cu (1 1 1) surface: First principles study

Corrosion Science ◽

10.1016/j.corsci.2018.12.014 ◽

2019 ◽

Vol 148 ◽

pp. 171-177 ◽

Author(s):

Junwei Mao ◽

Xiaohong He ◽

Yongming Tang

Keyword(s):

First Principles ◽

First Principles Study

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Oxygen vacancy in LiTiPO5 and LiTi2(PO4)3: A first-principles study

Physics Letters A ◽

10.1016/j.physleta.2010.12.063 ◽

2011 ◽

Vol 375 (5) ◽

pp. 934-938 ◽

Author(s):

Li-Juan Chen ◽

Yu-Jun Zhao ◽

Jia-Yan Luo ◽

Yong-Yao Xia

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

First Principles Study

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First principles study of reactions in alucone growth: the role of the organic precursor

Dalton Transactions ◽

10.1039/d0dt01376e ◽

2020 ◽

Vol 49 (25) ◽

pp. 8710-8721

Author(s):

Arbresha Muriqi ◽

Michael Nolan

Keyword(s):

Molecular Mechanism ◽

First Principles ◽

Organic Precursor ◽

First Principles Study ◽

Inorganic Thin Films ◽

Aluminium Alkoxides

First principles investigation of the molecular mechanism of the growth of hybrid organic–inorganic thin films of aluminium alkoxides, known as “alucones”.

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First-Principles Study On Doping and Defect Chemistry in LiCoO2

ECS Meeting Abstracts ◽

10.1149/ma2013-02/8/562 ◽

2013 ◽

Keyword(s):

First Principles ◽

Defect Chemistry ◽

First Principles Study

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Role of covalency in the ground-state properties of perovskite ruthenates: A first-principles study using local spin density approximations

Physical Review B ◽

10.1103/physrevb.73.235110 ◽

2006 ◽

Vol 73 (23) ◽

Author(s):

Kalobaran Maiti

Keyword(s):

Spin Density ◽

Ground State ◽

First Principles ◽

First Principles Study ◽

Ground State Properties

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