Formation and structure of vacancy defects in silicon: Combined Metropolis Monte Carlo, tight-binding molecular dynamics, and density functional theory calculations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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Diamond {111} Surface: Graphitization or Reconstruction?

MRS Proceedings ◽

10.1557/proc-383-349 ◽

1995 ◽

Vol 383 ◽

Cited By ~ 2

Author(s):

G. Jungnickel ◽

D. Porezag ◽

Th. Frauenheim ◽

W. R. L. Lambrecht ◽

B. Segall ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Tight Binding ◽

Diamond Growth ◽

Functional Theory ◽

Surface Phases ◽

Surface Graphitization

ABSTRACTThe reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

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Structural, Electronic, and Magnetic Properties of Mn4N Perovskite: Density Functional Theory Calculations and Monte Carlo Study

Journal of Superconductivity and Novel Magnetism ◽

10.1007/s10948-019-05345-9 ◽

2019 ◽

Vol 33 (5) ◽

pp. 1507-1512 ◽

Cited By ~ 1

Author(s):

A. Azouaoui ◽

M. El Haoua ◽

S. Salmi ◽

A. El Grini ◽

N. Benzakour ◽

...

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Generalized Gradient ◽

Critical Temperatures ◽

Metallic Behavior ◽

Functional Theory ◽

Electronic And Magnetic Properties

AbstractIn this paper, we have studied the structural, electronic, and magnetic properties of the cubic perovskite system Mn4N using the first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). The obtained data from DFT calculations are used as input data in Monte Carlo simulation with a mixed spin-5/2 and 1 Ising model to calculate the magnetic properties of this compound, such as the total, partial thermal magnetization, and the critical temperatures (TC). The obtained results show that Mn4N has a ferrimagnetic structure with two different sites of Mn in the lattice and presents a metallic behavior. The obtained TC is in good agreement with experimental results.

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Studies on the Encapsulation of Various Anions in Different Fullerenes Using Density Functional Theory Calculations and Born–Oppenheimer Molecular Dynamics Simulation

The Journal of Physical Chemistry A ◽

10.1021/jp203421v ◽

2011 ◽

Vol 115 (42) ◽

pp. 11723-11733 ◽

Cited By ~ 16

Author(s):

Pawar Ravinder ◽

Venkatesan Subramanian

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Dynamics Simulation ◽

Functional Theory

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Toward accurate reaction energetics for molecular line growth at surface: Quantum Monte Carlo and density functional theory calculations

The Journal of Chemical Physics ◽

10.1063/1.3265768 ◽

2009 ◽

Vol 131 (21) ◽

pp. 214708 ◽

Cited By ~ 15

Author(s):

Yosuke Kanai ◽

Noboru Takeuchi

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Quantum Monte Carlo ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Line ◽

Functional Theory

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High-pressure and high-temperature physical properties of LiF studied by density functional theory calculations and molecular dynamics simulations

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.01.037 ◽

2018 ◽

Vol 116 ◽

pp. 209-215 ◽

Cited By ~ 5

Author(s):

Xiao-Wei Sun ◽

Zi-Jiang Liu ◽

Wei-Long Quan ◽

Ting Song ◽

Rabah Khenata ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

High Pressure ◽

High Temperature ◽

Physical Properties ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Dynamics Simulations

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Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Chemistry of Materials ◽

10.1021/cm200679y ◽

2011 ◽

Vol 23 (11) ◽

pp. 2979-2986 ◽

Cited By ~ 218

Author(s):

Shyue Ping Ong ◽

Oliviero Andreussi ◽

Yabi Wu ◽

Nicola Marzari ◽

Gerbrand Ceder

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ionic Liquids ◽

Density Functional ◽

Room Temperature ◽

Density Functional Theory Calculations ◽

Room Temperature Ionic Liquids ◽

Functional Theory

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Studies on the Encapsulation of F–in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car–Parrinello Molecular Dynamics Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp210668b ◽

2012 ◽

Vol 116 (23) ◽

pp. 5519-5528 ◽

Cited By ~ 9

Author(s):

P. Ravinder ◽

R. Mahesh Kumar ◽

V. Subramanian

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Single Walled Nanotubes ◽

Dynamics Simulations

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Stoichiometry deviation in amorphous zirconium dioxide

RSC Advances ◽

10.1039/c9ra01865d ◽

2019 ◽

Vol 9 (29) ◽

pp. 16320-16327 ◽

Cited By ~ 5

Author(s):

Michael J. D. Rushton ◽

Iuliia Ipatova ◽

Lee J. Evitts ◽

William E. Lee ◽

Simon C. Middleburgh

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Monte Carlo ◽

Zirconium Dioxide ◽

Density Functional ◽

State Of The Art ◽

Excess Oxygen ◽

Reverse Monte Carlo ◽

Functional Theory ◽

Accommodation Mechanism

The accommodation mechanism for excess oxygen in amorphous ZrO2 is identified using state-of-the-art methods: employing reverse Monte-Carlo, molecular dynamics and density functional theory together. Excess oxygen is predicted to enter amorphous ZrO2 exothermically from O2.

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