THE Ge(001) SURFACE RECONSTRUCTION: DFT AND MCS

Yoshihide Yoshimoto (), Yoshimichi Nakamura, Hiroshi Kawai, Masaru Tsukada and Masatoshi Nakayama
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Yoshihide Yoshimoto: Department of Physics, Graduate School of Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
Yoshimichi Nakamura: Venture Business Laboratory, Kyushu University, Hakozaki, Fukuoka 812-8581, Japan
Hiroshi Kawai: Department of Physics, Faculty of Science, Kyushu University, Ropponmatsu, Fukuoka 810-8560, Japan
Masaru Tsukada: Department of Physics, Graduate School of Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
Masatoshi Nakayama: Department of Physics, Faculty of Science, Kyushu University, Ropponmatsu, Fukuoka 810-8560, Japan

Surface Review and Letters (SRL), 1999, vol. 06, issue 06, 1045-1051

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 ofp(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 thec(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.

Date: 1999
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DOI: 10.1142/S0218625X9900113X

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