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

被引：55

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 [J].

Bechstedt, F ;

Schmidt, WG ;

Scholze, A .

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 [J].

BECKER, RS ;

SWARTZENTRUBER, BS ;

VICKERS, JS ;

KLITSNER, T .

PHYSICAL REVIEW B, 1989, 39 (03) :1633-1647

[3] ABINITIO THEORY OF THE SI(111)-(7X7) SURFACE RECONSTRUCTION - A CHALLENGE FOR MASSIVELY PARALLEL COMPUTATION [J].

BROMMER, KD ;

NEEDELS, M ;

LARSON, BE ;

JOANNOPOULOS, JD .

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 [J].

DAVIDSON, BN ;

PICKETT, WE .

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 [J].

Furthmüller, J ;

Käckell, P ;

Bechstedt, F ;

Kresse, G .

PHYSICAL REVIEW B, 2000, 61 (07) :4576-4587

[6] 7X7 RECONSTRUCTION OF GE(111) SURFACES UNDER COMPRESSIVE STRAIN [J].

GOSSMANN, HJ ;

BEAN, JC ;

FELDMAN, LC ;

MCRAE, EG ;

ROBINSON, IK .

PHYSICAL REVIEW LETTERS, 1985, 55 (10) :1106-1109

[7] Chain-left isomer of the π-bonded chain reconstruction at the Ge{111}2X1 surface [J].

Hirayama, H ;

Sugihara, N ;

Takayanagi, K .

PHYSICAL REVIEW B, 2000, 62 (11) :6900-6903

[8] RECONSTRUCTION OF THE DIAMOND (111) SURFACE [J].

IARLORI, S ;

GALLI, G ;

GYGI, F ;

PARRINELLO, M ;

TOSATTI, E .

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 [J].

Kern, G ;

Hafner, J ;

Kresse, G .

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 [J].

Kern, G ;

Hafner, J ;

Kresse, G .

SURFACE SCIENCE, 1996, 366 (03) :445-463

← 1 2 3 4 →