The Role of Preparation Conditions on the SIC(001) Surface Reconstructions: A First Principles Study

MRS Proceedings ◽

10.1557/proc-492-59 ◽

1997 ◽

Vol 492 ◽

Author(s):

Giulia Galli ◽

Alessandra Catellani ◽

Francois Gygi

Keyword(s):

Molecular Dynamics ◽

Thermal Properties ◽

Thermal Treatment ◽

First Principles ◽

Surface Geometry ◽

First Principles Study ◽

Preparation Conditions ◽

Surface Reconstructions ◽

Stm Images

ABSTRACTUsing first principles molecular dynamics, we have studied the reconstructions and thermal properties of the (001) surfaces of cubic SiC. Our calculations show that C-terminated surfaces can have different reconstructions, depending on preparation conditions and thermal treatment, and that the Si-terminated surface geometry can be substantially affected by the presence of stress. Our findings allow us to interpret recent experiments about (001) SiC surfaces, in particular STM images.

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The electronic structures, elastic constants, dielectric permittivity, phonon spectra, thermal properties and optical response of monolayer zirconium dioxide: A first-principles study

Thin Solid Films ◽

10.1016/j.tsf.2021.138549 ◽

2021 ◽

Vol 721 ◽

pp. 138549

Author(s):

Yan Zhang ◽

Hua-Xin Chen ◽

Li Duan ◽

Ji-Bin Fan

Keyword(s):

Thermal Properties ◽

Dielectric Permittivity ◽

Elastic Constants ◽

First Principles ◽

Electronic Structures ◽

Zirconium Dioxide ◽

Optical Response ◽

First Principles Study ◽

Phonon Spectra

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First-principles study of structural, elastic, electronic, and thermal properties of LaAlO3 perovskite

Computational Materials Science ◽

10.1016/j.commatsci.2009.01.011 ◽

2009 ◽

Vol 45 (4) ◽

pp. 1068-1072 ◽

Cited By ~ 23

Author(s):

A. Boudali ◽

B. Amrani ◽

M. Driss khodja ◽

A. Abada ◽

K. Amara

Keyword(s):

Thermal Properties ◽

First Principles ◽

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 ◽

Cited By ~ 40

Author(s):

Eleonora Spanó ◽

Gloria Tabacchi ◽

Aldo Gamba ◽

Ettore Fois

Keyword(s):

Lewis Acid ◽

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 ◽

Cited By ~ 4

Author(s):

Junwei Mao ◽

Xiaohong He ◽

Yongming Tang

Keyword(s):

First Principles ◽

First Principles Study

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Electronic structure, phonons, and thermal properties of ScN, ZrN, and HfN: A first-principles study

Journal of Applied Physics ◽

10.1063/1.3291117 ◽

2010 ◽

Vol 107 (3) ◽

pp. 033715 ◽

Cited By ~ 85

Author(s):

Bivas Saha ◽

Jagaran Acharya ◽

Timothy D. Sands ◽

Umesh V. Waghmare

Keyword(s):

Electronic Structure ◽

Thermal Properties ◽

First Principles ◽

First Principles Study

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First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity

ASME/JSME 2011 8th Thermal Engineering Joint Conference ◽

10.1115/ajtec2011-44339 ◽

2011 ◽

Author(s):

Keivan Esfarjani ◽

Gang Chen ◽

Asegun Henry

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Thermal Properties ◽

Force Field ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Density Functional ◽

Interatomic Potential ◽

Force Constants ◽

Dynamics Simulations

Based on first-principles density-functional calculations, we have developed and tested a force-field for silicon, which can be used for molecular dynamics simulations and the calculation of its thermal properties. This force field uses the exact Taylor expansion of the total energy about the equilibrium positions up to 4th order. In this sense, it becomes systematically exact for small enough displacements, and can reproduce the thermodynamic properties of Si with high fidelity. Having the harmonic force constants, one can easily calculate the phonon spectrum of this system. The cubic force constants, on the other hand, will allow us to compute phonon lifetimes and scattering rates. Results on equilibrium Green-Kubo molecular dynamics simulations of thermal conductivity as well as an alternative calculation of the latter based on the relaxation-time approximation will be reported. The accuracy and ease of computation of the lattice thermal conductivity using these methods will be compared. This approach paves the way for the construction of accurate bulk interatomic potentials database, from which lattice dynamics and thermal properties can be calculated and used in larger scale simulation methods such as Monte Carlo.

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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):

Thin Films ◽

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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