Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics

Momoji Kubo, Yasunori Oumi, Ryuji Miura, Adil Fahmi, A. Stirling, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, Hideomi Koinuma

Research output: Article

23 Citations (Scopus)

Abstract

We applied molecular dynamics, density functional theory, and computer graphics techniques to the investigation of the homoepitaxial growth process of the MgO(001) surface. MgO molecules are deposited over the MgO(001) plane one by one at regular time intervals with definite velocities. Any deposited MgO molecule migrated on the surface, and later a two-dimensional and epitaxial growth of MgO thin layer was observed at 300 K which is in agreement with the experimental result. However, some defects were constructed in the grown film at low temperature of 300 K, which is in remarkable contrast to that at 1000 K. In the latter case, a single flat and smooth MgO layer without defects was formed, which also agreed with the experimental result. Self-diffusion coefficients and activation energy for the surface diffusion of the deposited MgO molecule on the MgO(001) plane were discussed to clarify the temperature-dependency of the epitaxial growth process.

Original languageEnglish
Pages (from-to)4416-4422
Number of pages7
JournalThe Journal of Chemical Physics
Volume107
Issue number11
Publication statusPublished - szept. 18 1997

Fingerprint

computer graphics
Computer graphics
Density functional theory
Molecular dynamics
molecular dynamics
density functional theory
Epitaxial growth
Molecules
molecules
Defects
Surface diffusion
defects
surface diffusion
diffusion coefficient
Activation energy
activation energy
intervals
Temperature
temperature
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics. / Kubo, Momoji; Oumi, Yasunori; Miura, Ryuji; Fahmi, Adil; Stirling, A.; Miyamoto, Akira; Kawasaki, Masashi; Yoshimoto, Mamoru; Koinuma, Hideomi.

In: The Journal of Chemical Physics, Vol. 107, No. 11, 18.09.1997, p. 4416-4422.

Research output: Article

Kubo, M, Oumi, Y, Miura, R, Fahmi, A, Stirling, A, Miyamoto, A, Kawasaki, M, Yoshimoto, M & Koinuma, H 1997, 'Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics', The Journal of Chemical Physics, vol. 107, no. 11, pp. 4416-4422.
Kubo, Momoji ; Oumi, Yasunori ; Miura, Ryuji ; Fahmi, Adil ; Stirling, A. ; Miyamoto, Akira ; Kawasaki, Masashi ; Yoshimoto, Mamoru ; Koinuma, Hideomi. / Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics. In: The Journal of Chemical Physics. 1997 ; Vol. 107, No. 11. pp. 4416-4422.
@article{26ceb78700374e0eadaef3c8f1b1eb34,
title = "Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics",
abstract = "We applied molecular dynamics, density functional theory, and computer graphics techniques to the investigation of the homoepitaxial growth process of the MgO(001) surface. MgO molecules are deposited over the MgO(001) plane one by one at regular time intervals with definite velocities. Any deposited MgO molecule migrated on the surface, and later a two-dimensional and epitaxial growth of MgO thin layer was observed at 300 K which is in agreement with the experimental result. However, some defects were constructed in the grown film at low temperature of 300 K, which is in remarkable contrast to that at 1000 K. In the latter case, a single flat and smooth MgO layer without defects was formed, which also agreed with the experimental result. Self-diffusion coefficients and activation energy for the surface diffusion of the deposited MgO molecule on the MgO(001) plane were discussed to clarify the temperature-dependency of the epitaxial growth process.",
author = "Momoji Kubo and Yasunori Oumi and Ryuji Miura and Adil Fahmi and A. Stirling and Akira Miyamoto and Masashi Kawasaki and Mamoru Yoshimoto and Hideomi Koinuma",
year = "1997",
month = "9",
day = "18",
language = "English",
volume = "107",
pages = "4416--4422",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "11",

}

TY - JOUR

T1 - Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics

AU - Kubo, Momoji

AU - Oumi, Yasunori

AU - Miura, Ryuji

AU - Fahmi, Adil

AU - Stirling, A.

AU - Miyamoto, Akira

AU - Kawasaki, Masashi

AU - Yoshimoto, Mamoru

AU - Koinuma, Hideomi

PY - 1997/9/18

Y1 - 1997/9/18

N2 - We applied molecular dynamics, density functional theory, and computer graphics techniques to the investigation of the homoepitaxial growth process of the MgO(001) surface. MgO molecules are deposited over the MgO(001) plane one by one at regular time intervals with definite velocities. Any deposited MgO molecule migrated on the surface, and later a two-dimensional and epitaxial growth of MgO thin layer was observed at 300 K which is in agreement with the experimental result. However, some defects were constructed in the grown film at low temperature of 300 K, which is in remarkable contrast to that at 1000 K. In the latter case, a single flat and smooth MgO layer without defects was formed, which also agreed with the experimental result. Self-diffusion coefficients and activation energy for the surface diffusion of the deposited MgO molecule on the MgO(001) plane were discussed to clarify the temperature-dependency of the epitaxial growth process.

AB - We applied molecular dynamics, density functional theory, and computer graphics techniques to the investigation of the homoepitaxial growth process of the MgO(001) surface. MgO molecules are deposited over the MgO(001) plane one by one at regular time intervals with definite velocities. Any deposited MgO molecule migrated on the surface, and later a two-dimensional and epitaxial growth of MgO thin layer was observed at 300 K which is in agreement with the experimental result. However, some defects were constructed in the grown film at low temperature of 300 K, which is in remarkable contrast to that at 1000 K. In the latter case, a single flat and smooth MgO layer without defects was formed, which also agreed with the experimental result. Self-diffusion coefficients and activation energy for the surface diffusion of the deposited MgO molecule on the MgO(001) plane were discussed to clarify the temperature-dependency of the epitaxial growth process.

UR - http://www.scopus.com/inward/record.url?scp=0031571940&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031571940&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0031571940

VL - 107

SP - 4416

EP - 4422

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 11

ER -