Rebonded SB step model of Ge/Si(1 0 5)1 × 2: A first-principles theoretical study

T. Hashimoto; Y. Morikawa; Y. Fujikawa; T. Sakurai; M. G. Lagally; K. Terakura

doi:10.1016/S0039-6028(02)01813-7

Rebonded S_B step model of Ge/Si(1 0 5)1 × 2: A first-principles theoretical study

T. Hashimoto, Y. Morikawa, Y. Fujikawa, T. Sakurai, M. G. Lagally, K. Terakura

Research output: Contribution to journal › Article › peer-review

32 Citations (Scopus)

Abstract

Atomic structures for the Ge/Si(1 0 5) 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.

Original language	English
Pages (from-to)	L445-L450
Journal	Surface Science
Volume	513
Issue number	3
DOIs	https://doi.org/10.1016/S0039-6028(02)01813-7
Publication status	Published - 2002 Aug 1

Keywords

Density functional calculations
Germanium
Scanning tunneling microscopy
Silicon
Surface relaxation and reconstruction

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

Access to Document

10.1016/S0039-6028(02)01813-7

Cite this

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title = "Rebonded SB step model of Ge/Si(1 0 5)1 × 2: A first-principles theoretical study",

abstract = "Atomic structures for the Ge/Si(1 0 5) surface were investigated using density functional theory calculations. A new structural model which includes rebonded SB steps turned out to be energetically more favorable than the currently accepted one with non-bonded SB 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.",

keywords = "Density functional calculations, Germanium, Scanning tunneling microscopy, Silicon, Surface relaxation and reconstruction",

author = "T. Hashimoto and Y. Morikawa and Y. Fujikawa and T. Sakurai and Lagally, {M. G.} and K. Terakura",

note = "Funding Information: The authors are grateful to Prof. M. Ichikawa for providing them with useful information on the steps on Si(0 0 1) surface and also to Prof. M. Tomitori for valuable discussions. This work was partly supported by NEDO under the Nanotechnology Materials Program. The computations were carried out in computer centers of Tsukuba Advanced Computing Center (TACC) and Joint Research Center for Atom Technology (JRCAT).",

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T1 - Rebonded SB step model of Ge/Si(1 0 5)1 × 2

T2 - A first-principles theoretical study

AU - Hashimoto, T.

AU - Morikawa, Y.

AU - Fujikawa, Y.

AU - Sakurai, T.

AU - Lagally, M. G.

AU - Terakura, K.

N1 - Funding Information: The authors are grateful to Prof. M. Ichikawa for providing them with useful information on the steps on Si(0 0 1) surface and also to Prof. M. Tomitori for valuable discussions. This work was partly supported by NEDO under the Nanotechnology Materials Program. The computations were carried out in computer centers of Tsukuba Advanced Computing Center (TACC) and Joint Research Center for Atom Technology (JRCAT).

PY - 2002/8/1

Y1 - 2002/8/1

N2 - Atomic structures for the Ge/Si(1 0 5) surface were investigated using density functional theory calculations. A new structural model which includes rebonded SB steps turned out to be energetically more favorable than the currently accepted one with non-bonded SB 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.

AB - Atomic structures for the Ge/Si(1 0 5) surface were investigated using density functional theory calculations. A new structural model which includes rebonded SB steps turned out to be energetically more favorable than the currently accepted one with non-bonded SB 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.

KW - Density functional calculations

KW - Germanium

KW - Scanning tunneling microscopy

KW - Silicon

KW - Surface relaxation and reconstruction

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