Large-scale Simulations for understanding surface optical spectra

WG Schmidt; A Hermann; F Fuchs; N Preuss

Large-scale Simulations for understanding surface optical spectra

WG Schmidt^*, A Hermann, F Fuchs, N Preuss

^*Corresponding author for this work

School of Physics and Astronomy

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

Surface optical spectroscopies are non-destructive and capable of operation within a wide range of environments. Their potential for materials characterization can only be exploited fully, however, when the physical mechanisms giving rising to optical features are well understood. Here we use large-scale numerical simulations to investigate two highly relevant and at the same time prototypical cases from first principles: (i) the origin of the optical anisotropy oscillations accompanying the thermal oxidation of Si(001) and (ii) the modification of the Si(001) surface optical response upon adsorption of 9,10-phenanthrenequinone. It is demonstrated to what extent strain, molecular transitions and adsorption-modified Si bulk wave functions contribute to the surface optical anisotropy.

Original language	English
Title of host publication	HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '05
Editors	WE Nagel, W Jager, M Resch
Place of Publication	BERLIN
Publisher	Springer
Pages	73-84
Number of pages	12
ISBN (Print)	3-540-28377-3
Publication status	Published - 2006
Event	8th Workshop on High Performance Computing in Science and Engineering - Stuttgart, Germany Duration: 13 Oct 2005 → 14 Oct 2005

Conference

Conference	8th Workshop on High Performance Computing in Science and Engineering
Country/Territory	Germany
Period	13/10/05 → 14/10/05

Keywords / Materials (for Non-textual outputs)

AUGMENTED-WAVE METHOD
BY-LAYER OXIDATION
ANISOTROPY
SI(001)
1ST-PRINCIPLES
GROWTH

Cite this

@inproceedings{aa2013e336d84ddfb6f28f49aed4f999,

title = "Large-scale Simulations for understanding surface optical spectra",

abstract = "Surface optical spectroscopies are non-destructive and capable of operation within a wide range of environments. Their potential for materials characterization can only be exploited fully, however, when the physical mechanisms giving rising to optical features are well understood. Here we use large-scale numerical simulations to investigate two highly relevant and at the same time prototypical cases from first principles: (i) the origin of the optical anisotropy oscillations accompanying the thermal oxidation of Si(001) and (ii) the modification of the Si(001) surface optical response upon adsorption of 9,10-phenanthrenequinone. It is demonstrated to what extent strain, molecular transitions and adsorption-modified Si bulk wave functions contribute to the surface optical anisotropy.",

keywords = "AUGMENTED-WAVE METHOD, BY-LAYER OXIDATION, ANISOTROPY, SI(001), 1ST-PRINCIPLES, GROWTH",

author = "WG Schmidt and A Hermann and F Fuchs and N Preuss",

year = "2006",

language = "English",

isbn = "3-540-28377-3",

pages = "73--84",

editor = "WE Nagel and W Jager and M Resch",

booktitle = "HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '05",

publisher = "Springer",

address = "United Kingdom",

note = "8th Workshop on High Performance Computing in Science and Engineering ; Conference date: 13-10-2005 Through 14-10-2005",

}

TY - GEN

T1 - Large-scale Simulations for understanding surface optical spectra

AU - Schmidt, WG

AU - Hermann, A

AU - Fuchs, F

AU - Preuss, N

PY - 2006

Y1 - 2006

N2 - Surface optical spectroscopies are non-destructive and capable of operation within a wide range of environments. Their potential for materials characterization can only be exploited fully, however, when the physical mechanisms giving rising to optical features are well understood. Here we use large-scale numerical simulations to investigate two highly relevant and at the same time prototypical cases from first principles: (i) the origin of the optical anisotropy oscillations accompanying the thermal oxidation of Si(001) and (ii) the modification of the Si(001) surface optical response upon adsorption of 9,10-phenanthrenequinone. It is demonstrated to what extent strain, molecular transitions and adsorption-modified Si bulk wave functions contribute to the surface optical anisotropy.

AB - Surface optical spectroscopies are non-destructive and capable of operation within a wide range of environments. Their potential for materials characterization can only be exploited fully, however, when the physical mechanisms giving rising to optical features are well understood. Here we use large-scale numerical simulations to investigate two highly relevant and at the same time prototypical cases from first principles: (i) the origin of the optical anisotropy oscillations accompanying the thermal oxidation of Si(001) and (ii) the modification of the Si(001) surface optical response upon adsorption of 9,10-phenanthrenequinone. It is demonstrated to what extent strain, molecular transitions and adsorption-modified Si bulk wave functions contribute to the surface optical anisotropy.

KW - AUGMENTED-WAVE METHOD

KW - BY-LAYER OXIDATION

KW - ANISOTROPY

KW - SI(001)

KW - 1ST-PRINCIPLES

KW - GROWTH

M3 - Conference contribution

SN - 3-540-28377-3

SP - 73

EP - 84

BT - HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '05

A2 - Nagel, WE

A2 - Jager, W

A2 - Resch, M

PB - Springer

CY - BERLIN

T2 - 8th Workshop on High Performance Computing in Science and Engineering

Y2 - 13 October 2005 through 14 October 2005

ER -

Large-scale Simulations for understanding surface optical spectra

Abstract

Conference

Keywords / Materials (for Non-textual outputs)

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Cite this