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

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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.",

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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.

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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