Origin of the different reconstructions of diamond, Si, and Ge(111) surfaces -: art. no. 016103

被引：53

作者：

Bechstedt, F ^{[1
]}

Stekolnikov, AA ^{[1
]}

Furthmüller, J ^{[1
]}

Käckell, P ^{[1
]}

机构：

[1] Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany

来源：

PHYSICAL REVIEW LETTERS | 2001年 / 87卷 / 01期

关键词：

D O I：

10.1103/PhysRevLett.87.016103

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Ab initio calculations of the 2 x 1, c(2 x 8), and 7 x 7 reconstructions of the diamond, Si, and Ge(111) surfaces are reported. The pi -bonded chain, adatom, and dimer-adatom-stacking fault models are studied to understand the driving forces for a certain reconstruction. The resulting energetics, geometries, and band structures are compared for the elemental semiconductors with different atomic sizes, and chemical trends are derived. We show why the lowest-energy reconstructions are different for the group-IV materials considered.

引用

页数：4

共 32 条

[1] Adatoms and vacancies on the diamond(111) surface
Bechstedt, F
Schmidt, WG
Scholze, A
[J]. EUROPHYSICS LETTERS, 1996, 35 (08): : 585 - 590
[2] DIMER-ADATOM-STACKING-FAULT (DAS) AND NON-DAS (111) SEMICONDUCTOR SURFACES - A COMPARISON OF GE(111)-C (2X8) TO SI(111)-(2X2), SI(111)-(5X5), SI(111)-(7X7), AND SI(111)-(9X9) WITH SCANNING TUNNELING MICROSCOPY
BECKER, RS
SWARTZENTRUBER, BS
VICKERS, JS
KLITSNER, T
[J]. PHYSICAL REVIEW B, 1989, 39 (03): : 1633 - 1647
[3] ABINITIO THEORY OF THE SI(111)-(7X7) SURFACE RECONSTRUCTION - A CHALLENGE FOR MASSIVELY PARALLEL COMPUTATION
BROMMER, KD
NEEDELS, M
LARSON, BE
JOANNOPOULOS, JD
[J]. PHYSICAL REVIEW LETTERS, 1992, 68 (09) : 1355 - 1358
[4] TIGHT-BINDING STUDY OF HYDROGEN ON THE C(111), C(100), AND C(110) DIAMOND SURFACES
DAVIDSON, BN
PICKETT, WE
[J]. PHYSICAL REVIEW B, 1994, 49 (16): : 11253 - 11267
[5] Extreme softening of Vanderbilt pseudopotentials:: General rules and case studies of first-row and d-electron elements
Furthmüller, J
Käckell, P
Bechstedt, F
Kresse, G
[J]. PHYSICAL REVIEW B, 2000, 61 (07): : 4576 - 4587
[6] 7X7 RECONSTRUCTION OF GE(111) SURFACES UNDER COMPRESSIVE STRAIN
GOSSMANN, HJ
BEAN, JC
FELDMAN, LC
MCRAE, EG
ROBINSON, IK
[J]. PHYSICAL REVIEW LETTERS, 1985, 55 (10) : 1106 - 1109
[7] Chain-left isomer of the π-bonded chain reconstruction at the Ge{111}2X1 surface
Hirayama, H
Sugihara, N
Takayanagi, K
[J]. PHYSICAL REVIEW B, 2000, 62 (11): : 6900 - 6903
[8] RECONSTRUCTION OF THE DIAMOND (111) SURFACE
IARLORI, S
GALLI, G
GYGI, F
PARRINELLO, M
TOSATTI, E
[J]. PHYSICAL REVIEW LETTERS, 1992, 69 (20) : 2947 - 2950
[9] Atomic and electronic structure of diamond(111) surfaces .2. (2x1) and (root 3x root 3) reconstructions of the clean and hydrogen-covered three dangling-bond surfaces
Kern, G
Hafner, J
Kresse, G
[J]. SURFACE SCIENCE, 1996, 366 (03) : 464 - 482
[10] Atomic and electronic structure of diamond(111) surfaces .1. Reconstruction and hydrogen-induced de-reconstruction of the one dangling-bond surface
Kern, G
Hafner, J
Kresse, G
[J]. SURFACE SCIENCE, 1996, 366 (03) : 445 - 463

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