Monte Carlo determination of heteroepitaxial misfit structures

J. Baker; Per-Anker Lindgård

doi:10.1103/PhysRevB.54.R11137

Monte Carlo determination of heteroepitaxial misfit structures

J. Baker
, Per-Anker Lindgård

Florida State University

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

We use Monte Carlo simulations to determine the structure of KBr overlayers on a NaCl(001) substrate, a system with large (17%) heteroepitaxial misfit. The equilibrium relaxation structure is determined for films of 2-6 ML, for which extensive helium-atom scattering data exist for comparison. The films are found to rumple with a periodicity in agreement with the diffraction peak positions, and with rumple magnitudes in agreement with those calculated from relative diffraction peak heights. Satellite peaks and streaks in the diffuse x-ray scattering are predicted.

Original language	English
Journal	Physical Review B
Volume	54
Issue number	16
Pages (from-to)	R11137-R11140
ISSN	2469-9950
DOIs	https://doi.org/10.1103/PhysRevB.54.R11137
Publication status	Published - 1996

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title = "Monte Carlo determination of heteroepitaxial misfit structures",

abstract = "We use Monte Carlo simulations to determine the structure of KBr overlayers on a NaCl(001) substrate, a system with large (17\%) heteroepitaxial misfit. The equilibrium relaxation structure is determined for films of 2-6 ML, for which extensive helium-atom scattering data exist for comparison. The films are found to rumple with a periodicity in agreement with the diffraction peak positions, and with rumple magnitudes in agreement with those calculated from relative diffraction peak heights. Satellite peaks and streaks in the diffuse x-ray scattering are predicted.",

keywords = "Nye funktionelle materialer",

author = "J. Baker and Per-Anker Lindg{\aa}rd",

year = "1996",

doi = "10.1103/PhysRevB.54.R11137",

language = "English",

volume = "54",

pages = "R11137--R11140",

journal = "Physical Review B",

issn = "2469-9950",

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T1 - Monte Carlo determination of heteroepitaxial misfit structures

AU - Baker, J.

AU - Lindgård, Per-Anker

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N2 - We use Monte Carlo simulations to determine the structure of KBr overlayers on a NaCl(001) substrate, a system with large (17%) heteroepitaxial misfit. The equilibrium relaxation structure is determined for films of 2-6 ML, for which extensive helium-atom scattering data exist for comparison. The films are found to rumple with a periodicity in agreement with the diffraction peak positions, and with rumple magnitudes in agreement with those calculated from relative diffraction peak heights. Satellite peaks and streaks in the diffuse x-ray scattering are predicted.

AB - We use Monte Carlo simulations to determine the structure of KBr overlayers on a NaCl(001) substrate, a system with large (17%) heteroepitaxial misfit. The equilibrium relaxation structure is determined for films of 2-6 ML, for which extensive helium-atom scattering data exist for comparison. The films are found to rumple with a periodicity in agreement with the diffraction peak positions, and with rumple magnitudes in agreement with those calculated from relative diffraction peak heights. Satellite peaks and streaks in the diffuse x-ray scattering are predicted.

KW - Nye funktionelle materialer

U2 - 10.1103/PhysRevB.54.R11137

DO - 10.1103/PhysRevB.54.R11137

M3 - Journal article

SN - 2469-9950

VL - 54

SP - R11137-R11140

JO - Physical Review B

JF - Physical Review B

IS - 16

ER -

Monte Carlo determination of heteroepitaxial misfit structures

Abstract

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