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 of Ferroelectric Oxide Epitaxial Thin Films and Superlattices: Role of the Mechanical and Electrical Boundary Conditions

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2008.1101 ◽

2008 ◽

Vol 5 (11) ◽

pp. 2071-2088 ◽

Author(s):

Javier Junquera ◽

Philippe Ghosez

Keyword(s):

Boundary Conditions ◽

First Principles ◽

Epitaxial Thin Films ◽

First Principles Study ◽

Electrical Boundary Conditions ◽

Ferroelectric Oxide

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First Principles Study of Reactions in Hybrid Film Growth: The Role of the Organic Precursor

ECS Meeting Abstracts ◽

10.1149/ma2021-0121840mtgabs ◽

2021 ◽

Vol MA2021-01 (21) ◽

pp. 840-840

Author(s):

Arbresha Muriqi ◽

Michael Nolan

Keyword(s):

First Principles ◽

Hybrid Film ◽

Film Growth ◽

Organic Precursor ◽

First Principles Study

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First-principles study of ultrafast and nonlinear optical properties of graphite thin films

Physical Review B ◽

10.1103/physrevb.103.085433 ◽

2021 ◽

Vol 103 (8) ◽

Author(s):

Mitsuharu Uemoto ◽

Shintaro Kurata ◽

Norihito Kawaguchi ◽

Kazuhiro Yabana

Keyword(s):

Optical Properties ◽

First Principles ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

First Principles Study

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Tailoring the anomalous Hall effect of SrRuO3 thin films by strain: A first principles study

Journal of Applied Physics ◽

10.1063/5.0043742 ◽

2021 ◽

Vol 129 (9) ◽

pp. 093904

Author(s):

Kartik Samanta ◽

Marjana Ležaić ◽

Stefan Blügel ◽

Yuriy Mokrousov

Keyword(s):

Hall Effect ◽

First Principles ◽

Anomalous Hall Effect ◽

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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Interface Effects Induced by a ZrO2 Seed Layer on the Phase Stability and Orientation of HfO2 Ferroelectric Thin Films: A First-Principles Study

Physical Review Applied ◽

10.1103/physrevapplied.16.044048 ◽

2021 ◽

Vol 16 (4) ◽

Author(s):

Can Huang ◽

Yuke Zhang ◽

Shuaizhi Zheng ◽

Qiong Yang ◽

Min Liao

Keyword(s):

Phase Stability ◽

First Principles ◽

Ferroelectric Thin Films ◽

First Principles Study ◽

Interface Effects

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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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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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