TY - JOUR
T1 - Monte Carlo simulation of temperature dependence of X-ray diffraction intensity of Ge(0 0 1) surface with defects
AU - Nakamura, Yoshimichi
AU - Kawai, Hiroshi
AU - Yoshimoto, Yoshihide
AU - Tsukada, Masaru
N1 - Funding Information:
This work was supported by New Frontier Program Grant-in-Aid of Creative Basic Research (09NP1201) from the Ministry of Education, Science, Sports and Culture of Japan.
PY - 2001/11/1
Y1 - 2001/11/1
N2 - We perform Monte Carlo simulations (MCS) to study the influence of surface defects on the order-disorder phase transition of Ge(0 0 1) surface. Coupling constants among the buckling of the dimers given by the recent first-principles calculations are used in the MCS. The feature of the phase transition is remarkably changed by a low density of defect. The magnitude of the long-range order parameter is much reduced at low temperatures as compared to the defect-free system. The temperature dependence of the X-ray diffraction intensity for the quarter-order spot specific to the c(4 × 2) structure becomes broad. The influence of defects on the formations of local domains of Ge(0 0 1) is well understood by analogy with that of Si(0 0 1). The experimental temperature dependence of the X-ray diffraction intensity is well reproduced by the present MCS.
AB - We perform Monte Carlo simulations (MCS) to study the influence of surface defects on the order-disorder phase transition of Ge(0 0 1) surface. Coupling constants among the buckling of the dimers given by the recent first-principles calculations are used in the MCS. The feature of the phase transition is remarkably changed by a low density of defect. The magnitude of the long-range order parameter is much reduced at low temperatures as compared to the defect-free system. The temperature dependence of the X-ray diffraction intensity for the quarter-order spot specific to the c(4 × 2) structure becomes broad. The influence of defects on the formations of local domains of Ge(0 0 1) is well understood by analogy with that of Si(0 0 1). The experimental temperature dependence of the X-ray diffraction intensity is well reproduced by the present MCS.
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U2 - 10.1016/S0039-6028(01)01240-7
DO - 10.1016/S0039-6028(01)01240-7
M3 - Article
AN - SCOPUS:0035500817
SN - 0039-6028
VL - 493
SP - 361
EP - 365
JO - Surface Science
JF - Surface Science
IS - 1-3
ER -