Substantial role of charge transfer on the diffusion mechanism of interstitial elements in α-titanium: A First-principles study

Scripta Materialia ◽

10.1016/j.scriptamat.2021.114065 ◽

2021 ◽

Vol 203 ◽

pp. 114065

Author(s):

Kazuki Shitara ◽

Masato Yoshiya ◽

Junko Umeda ◽

Katsuyoshi Kondoh

Keyword(s):

Charge Transfer ◽

First Principles ◽

Diffusion Mechanism ◽

Substantial Role ◽

First Principles Study ◽

Interstitial Elements

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Substantial Role of Charge Transfer on Diffusion Mechanism of Interstitial Elements in Α-Titanium: A First-Principles Study

SSRN Electronic Journal ◽

10.2139/ssrn.3674680 ◽

2020 ◽

Author(s):

Kazuki Shitara ◽

Masato Yoshiya ◽

Junko Umeda ◽

Katsuyoshi Kondoh

Keyword(s):

Charge Transfer ◽

First Principles ◽

Diffusion Mechanism ◽

Substantial Role ◽

First Principles Study ◽

Interstitial Elements

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Excited state and charge transfer dynamics in gas phase molecule of CH3NH3PbI3: first-principles study

Journal of Molecular Modeling ◽

10.1007/s00894-020-04635-7 ◽

2021 ◽

Vol 27 (2) ◽

Author(s):

Nitika ◽

Shiv Kumar Dixit ◽

Haider Abbas

Keyword(s):

Excited State ◽

Charge Transfer ◽

Gas Phase ◽

First Principles ◽

First Principles Study ◽

Charge Transfer Dynamics

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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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First-Principles Study of p-n-Doped Silicon Quantum Dots: Charge Transfer, Energy Dissipation, and Time-Resolved Emission

The Journal of Physical Chemistry Letters ◽

10.1021/jz400760h ◽

2013 ◽

Vol 4 (17) ◽

pp. 2906-2913 ◽

Author(s):

Jiangchao Chen ◽

Andrew Schmitz ◽

Talgat Inerbaev ◽

Qingguo Meng ◽

Svetlana Kilina ◽

...

Keyword(s):

Quantum Dots ◽

Charge Transfer ◽

Energy Dissipation ◽

First Principles ◽

Transfer Energy ◽

Silicon Quantum Dots ◽

Time Resolved ◽

First Principles Study ◽

Charge Transfer Energy ◽

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Improving the charge transfer performance of Si nanomaterial through C surface modification: A first-principles study

Current Applied Physics ◽

10.1016/j.cap.2019.04.012 ◽

2019 ◽

Vol 19 (7) ◽

pp. 817-821 ◽

Author(s):

Yingying Yang ◽

Xiaowan Xue ◽

Yuan Qin ◽

Hao Huang ◽

Xudong Wang ◽

...

Keyword(s):

Surface Modification ◽

Charge Transfer ◽

First Principles ◽

Transfer Performance ◽

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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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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Role of vacancies in the structural stability ofα−TiO: A first-principles study based on density-functional calculations

Physical Review B ◽

10.1103/physrevb.72.054117 ◽

2005 ◽

Vol 72 (5) ◽

Author(s):

Jesús Graciani ◽

Antonio Márquez ◽

Javier Fdez. Sanz

Keyword(s):

Structural Stability ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

First Principles Study

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