The Ge(001) surface reconstruction: DFT and MCS

Yoshihide Yoshimoto; Yoshimichi Nakamura; Hiroshi Kawai; Masaru Tsukada; Masatoshi Nakayama

doi:10.1142/S0218625X9900113X

The Ge(001) surface reconstruction: DFT and MCS

Yoshihide Yoshimoto, Yoshimichi Nakamura, Hiroshi Kawai, Masaru Tsukada, Masatoshi Nakayama

Condensed Matter Physics

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Abstract

The problem of relative energetic stabilities of the high order reconstructions of the Ge(001) surface is revisited by a more refined first-principles calculation based on density functional theory. Using this result, we performed a Monte Carlo simulation of the phase transition, and obtained 315 K as the transition temperature of p(2 × 1) → c(4 × 2). This reproduces fairly well the transient temperature (250-350 K) observed by an X-ray diffraction experiment. The obtained geometry of the c(4 × 2) structure compares well with an X-ray diffraction experiment. The potential energy curves of flip-flop motions of both single dimer and dimer in type-P defect are also obtained.

Original language	English
Pages (from-to)	1045-1051
Number of pages	7
Journal	Surface Review and Letters
Volume	6
Issue number	6
DOIs	https://doi.org/10.1142/S0218625X9900113X
Publication status	Published - 1999

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1142/S0218625X9900113X

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title = "The Ge(001) surface reconstruction: DFT and MCS",

abstract = "The problem of relative energetic stabilities of the high order reconstructions of the Ge(001) surface is revisited by a more refined first-principles calculation based on density functional theory. Using this result, we performed a Monte Carlo simulation of the phase transition, and obtained 315 K as the transition temperature of p(2 × 1) → c(4 × 2). This reproduces fairly well the transient temperature (250-350 K) observed by an X-ray diffraction experiment. The obtained geometry of the c(4 × 2) structure compares well with an X-ray diffraction experiment. The potential energy curves of flip-flop motions of both single dimer and dimer in type-P defect are also obtained.",

author = "Yoshihide Yoshimoto and Yoshimichi Nakamura and Hiroshi Kawai and Masaru Tsukada and Masatoshi Nakayama",

year = "1999",

doi = "10.1142/S0218625X9900113X",

language = "English",

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journal = "Surface Review and Letters",

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TY - JOUR

T1 - The Ge(001) surface reconstruction

T2 - DFT and MCS

AU - Yoshimoto, Yoshihide

AU - Nakamura, Yoshimichi

AU - Kawai, Hiroshi

AU - Tsukada, Masaru

AU - Nakayama, Masatoshi

PY - 1999

Y1 - 1999

N2 - The problem of relative energetic stabilities of the high order reconstructions of the Ge(001) surface is revisited by a more refined first-principles calculation based on density functional theory. Using this result, we performed a Monte Carlo simulation of the phase transition, and obtained 315 K as the transition temperature of p(2 × 1) → c(4 × 2). This reproduces fairly well the transient temperature (250-350 K) observed by an X-ray diffraction experiment. The obtained geometry of the c(4 × 2) structure compares well with an X-ray diffraction experiment. The potential energy curves of flip-flop motions of both single dimer and dimer in type-P defect are also obtained.

AB - The problem of relative energetic stabilities of the high order reconstructions of the Ge(001) surface is revisited by a more refined first-principles calculation based on density functional theory. Using this result, we performed a Monte Carlo simulation of the phase transition, and obtained 315 K as the transition temperature of p(2 × 1) → c(4 × 2). This reproduces fairly well the transient temperature (250-350 K) observed by an X-ray diffraction experiment. The obtained geometry of the c(4 × 2) structure compares well with an X-ray diffraction experiment. The potential energy curves of flip-flop motions of both single dimer and dimer in type-P defect are also obtained.

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EP - 1051

JO - Surface Review and Letters

JF - Surface Review and Letters

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The Ge(001) surface reconstruction: DFT and MCS

Abstract

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