Rebonded SB step model of Ge/Si(105)1 x 2:: A first-principles theoretical study

被引：31
|
作者：
Hashimoto, T
Morikawa, Y
Fujikawa, Y
Sakurai, T
Lagally, MG
Terakura, K
机构：
[1] Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
[2] Natl Inst Adv Ind Sci & Technol, Res Consortium Synth Nanofunct Mat Project SYNAF, Tsukuba, Ibaraki 3058568, Japan
[3] Japan Adv Inst Sci & Technol JAIST, Sch Mat Sci, Tatsunokuchi, Ishikawa 9231292, Japan
[4] Tohoku Univ, Mat Res Inst, Sendai, Miyagi 9808577, Japan
[5] Univ Wisconsin, Madison, WI 53706 USA
来源：
SURFACE SCIENCE | 2002年 / 513卷 / 03期
关键词：
density functional calculations; scanning tunneling microscopy; surface relaxation and reconstruction; germanium; silicon;
D O I：
10.1016/S0039-6028(02)01813-7
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Atomic structures for the Ge/Si(105) surface were investigated using density functional theory calculations. A new structural model which includes rebonded S-B steps turned out to be energetically more favorable than the currently accepted one with non-bonded S-B steps. Structure optimization shows large relaxation of dimers at the rebonded S-B steps and causes significant charge redistribution among dangling bonds, leading to excellent agreement between theoretical and experimental STM images. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：L445 / L450
页数：6
相关论文
共 50 条
  • [21] Structural model for the GeO2/Ge interface: A first-principles study
    Saito, Shoichiro
    Ono, Tomoya
    [J]. PHYSICAL REVIEW B, 2011, 84 (08)
  • [22] Ti2MnZ (Z = Si, Ge, Sn, Sb, Bi) compounds: A first-principles study of electronic structures and magnetism
    Zhang, L.
    Wang, L. Y.
    Lu, J. J.
    Wang, X. T.
    Wang, L.
    [J]. JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 2014, 65 (12) : 2058 - 2065
  • [23] Ti2MnZ (Z = Si, Ge, Sn, Sb, Bi) compounds: A first-principles study of electronic structures and magnetism
    L. Zhang
    L. Y. Wang
    J. J. Lu
    X. T. Wang
    L. Wang
    [J]. Journal of the Korean Physical Society, 2014, 65 : 2058 - 2065
  • [24] Dissociative adsorption of water on Ge(100)-(2 x 1):: First-principles theory
    Föraker, A
    Doren, DJ
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (33): : 8507 - 8510
  • [25] First-principles study of the step oxidation at vicinal Si(001) surfaces
    Yu, Byung Deok
    Park, Kyoungwan
    Kim, Hanchul
    Chung, Chun-Hyung
    Yeom, Han Woong
    Lyo, In-Whan
    Kong, Ki-Jeong
    Miyamoto, Yoshiyuki
    Sugino, Osamu
    Ohno, Takahisa
    [J]. Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, 2006, 45 (3 B): : 2144 - 2147
  • [26] First-principles study of new series of quaternary Heusler alloys CsSrCZ (Z= Si, Ge, Sn, P, As, and Sb)
    Bouabca, A.
    Rozale, H.
    Amar, A.
    Wang, X. T.
    Sayade, A.
    Chahed, A.
    [J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2016, 419 : 210 - 217
  • [27] First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5
    Caravati, S.
    Colleoni, D.
    Mazzarello, R.
    Kuehne, T. D.
    Krack, M.
    Bernasconi, M.
    Parrinello, M.
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2011, 23 (26)
  • [28] First-principles study of the step oxidation at vicinal Si(001) surfaces
    Yu, BD
    Park, K
    Kim, H
    Chung, CH
    Yeom, HW
    Lyo, IW
    Kong, KJ
    Miyamoto, Y
    Sugino, O
    Ohno, T
    [J]. JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, 2006, 45 (3B): : 2144 - 2147
  • [29] First-principles calculations of the atomic and electronic structure of the Sb-Ge(111)(2×1) surface
    [J]. J Vac Sci Technol A, 3 pt 2 (1652):
  • [30] First-principles study on the thermoelectric properties of Sr2Si and Sr2Ge
    You, Hao-Jen
    Su, Bo-Ying
    Chiang, Yi-Ting
    Li, Tse-Hsiao
    Chu, Hsu-Shen
    Lin, Hsin
    [J]. MATERIALS TODAY PHYSICS, 2023, 32
12345