First-principles investigation of initial stages of surfactant mediated growth on the Si(111) substrate:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
2001
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| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Aachen, Techn. Hochsch., Diss., 2001. - Auch als: Berichte des Forschungszentrums Jülich ; 3941 |
| Beschreibung: | 204 S. Ill., graph. Darst. : 30 cm |
Internformat
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| 245 | 1 | 0 | |a First-principles investigation of initial stages of surfactant mediated growth on the Si(111) substrate |c vorgelegt von Armin Antons |
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Datensatz im Suchindex
| _version_ | 1812460622619607040 |
|---|---|
| adam_text |
CONTENTS
1 THE DENSITY FUNCTIONAL THEORY 11
1.1 THE DENSITY AS BASIC VARIABLE.
12
1.2 THE KOHN-SHAM EQUATIONS. 15
1.3 LOCAL DENSITY APPROXIMATION. 17
1.4 SPIN-DENSITY FUNCTIONAL THEORY. 18
2 PSEUDOPOTENTIALS 19
2.1
PSEUDOPOTENTIAL METHOD. 19
2.2 SEMI-LOCAL PSEUDOPOTENTIALS . . . . 21
2.3 SEPARABLE-PSEUDOPOTENTIALS .
22
3 PERIODIC SUPERCELLS 25
3.1 BLOCH'S THEOREM. 27
3.2 K-POINT SAMPLING. 29
3.3 PLANE-WAVE BASIS SETS. 29
4 THE ESTCOMPP-PROGRAM 31
4.1 HELLMANN-FEYNMAN FORCES.
31
4.2 MINIMIZATION OF THE ENERGY FUNCTIONAL. 33
4.3 EXPLICIT FORM OF THE EQUATIONS . 34
4.3.1 THE KINETIC ENERGY. 35
4.3.2 THE LOCAL ENERGY.
35
4.3.3 THE NON-LOCAL PART OF THE ENERGY. 37
4.3.4 THE EWALD-ENERGY. 38
4.4 LOOP-STRUCTURES AND ALGORITHMS. 39
4.4.1 ITERATIVE EIGENVALUE DETERMINATION. 39
4.4.2 ELECTRONIC-SELFCONSISTENCY AND MOLECULAR-
RELAXATION LOOPS. 42
5 THE ESTCOMPP-VISUALIZATION TOOL 47
5.1 STARTUP INFORMATION FILES .
55
5.2 DATA-FILE PREPARATION . 55
5.3 ALGORITHMS AND DATA-STRUCTURES. 57
3
BIBLIOGRAFISCHE INFORMATIONEN
HTTP://D-NB.INFO/963918931
4
CONTENTS
5.4 GENERATING HIGH QUALITY OUTPUT . 60
6
ATOMISTIC PROCESSES AT SURFACES 63
6.1 ADSORPTION AND DESORPTION. 63
6.2 DIFFUSION REACTIONS. 65
6.3 GROWTH KINETICS. 66
6.3.1 KINETIC EQUATIONS. 66
6.3.2 GROWTH OF STABLE ISLANDS. 67
7
SI AD-ATOMS ON SI(LLL)(7 X 7) 71
7.1 SI(LLL)(7 X 7). 72
7.2 SI(LLL)(3 X 3). 74
7.3 SINGLE AD-ATOM KINETICS ON SI(LLL) (3X3) . 76
7.4 SMALL CLUSTERS ON SI(LLL) (3X3). 81
8
SURFACTANT MODIFIED GROWTH 87
8.1 INTRODUCTION. 87
8.2 SURFACTANT MECHANISMS. 88
8.2.1 SURFACTANT ENHANCED ISLAND DENSITY . 89
8.2.2 SURFACTANT MODIFIED STEP-EDGE BARRIER. 90
9 HOMOEPITAXIAL GROWTH ON SI(LLL):AS/SB 93
9.1 SURFACE STRUCTURES . 93
9.2 EXPERIMENTAL RESULTS. 94
9.3 SINGLE ADATOM KINETICS. 98
9.3.1 SI AD-ATOMS ON SI(LLL):AS. 99
9.3.2 SI AD-ATOMS ON SI(LLL):SB. .102
9.3.3 PRELIMINARY CONCLUSIONS FOR THE GROWTH MECHANISMS . 103
9.4 ISLAND EVOLUTION.105
10 STEPS ON SI(LLL):AS 119
10.1 TERSOFF-HAMANN-APPROXIMATION.119
10.2 STEP STRUCTURES AND EXPERIMENTAL RESULTS.122
10.3 CALCULATED STM-IMAGES.124
11
GROWTH OF GE FILMS ON SI(LLL):SB 135
11.1 EXPERIMENTAL RESULTS.135
11.2 SURFACE RECONSTRUCTIONS AND STRESS
(GE(LLL):SB) .138
12 SUMMARY
145
CONTENTS
5
A TABLES OF POSITIONS AND ANGLES 149
A.L CLUSTERS ON SI(LLL)(3 X 3).150
A.1.1 SI(LLL)(3 X 3) WITHOUT EXTRA AD-ATOMS.150
A.1.2 ONE ADDITIONAL SI AD-ATOM (A).154
A.1.3 ONE ADDITIONAL SI AD-ATOM (B).158
A.1.4 TWO ADDITIONAL SI AD-ATOMS (C).162
A. 1.5 TWO ADDITIONAL SI AD-ATOMS (D).166
A. 1.6 THREE ADDITIONAL SI AD-ATOMS (F).170
A. 1.7 FOUR ADDITIONAL SI AD-ATOMS (G).174
A.1.8 FIVE ADDITIONAL SI AD-ATOMS (H).178
A.2 CLUSTERS ON SI(LLL):AS.182
A.2.1 ONE EXCHANGED SI ATOM.182
A.2.2 TWO EXCHANGED SI ATOMS (AS-DIMER) .186
A.2.3 THREE EXCHANGED SI ATOMS (AS-TRIMER).190
A.2.4 FOUR EXCHANGED SI ATOMS (AS/SI-TRIMER).194 |
| any_adam_object | 1 |
| author | Antons, Armin 1964- |
| author_GND | (DE-588)123601754 |
| author_facet | Antons, Armin 1964- |
| author_role | aut |
| author_sort | Antons, Armin 1964- |
| author_variant | a a aa |
| building | Verbundindex |
| bvnumber | BV014225114 |
| classification_tum | PHY 690d PHY 658d |
| ctrlnum | (OCoLC)248739808 (DE-599)BVBBV014225114 |
| discipline | Physik |
| format | Book |
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| genre | (DE-588)4113937-9 Hochschulschrift gnd-content |
| genre_facet | Hochschulschrift |
| id | DE-604.BV014225114 |
| illustrated | Illustrated |
| indexdate | 2024-10-09T18:05:43Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-009752764 |
| oclc_num | 248739808 |
| open_access_boolean | |
| owner | DE-91 DE-BY-TUM |
| owner_facet | DE-91 DE-BY-TUM |
| physical | 204 S. Ill., graph. Darst. : 30 cm |
| publishDate | 2001 |
| publishDateSearch | 2001 |
| publishDateSort | 2001 |
| record_format | marc |
| spelling | Antons, Armin 1964- Verfasser (DE-588)123601754 aut First-principles investigation of initial stages of surfactant mediated growth on the Si(111) substrate vorgelegt von Armin Antons 2001 204 S. Ill., graph. Darst. : 30 cm txt rdacontent n rdamedia nc rdacarrier Aachen, Techn. Hochsch., Diss., 2001. - Auch als: Berichte des Forschungszentrums Jülich ; 3941 Silicium - Kristallfläche - Epitaxie - Schichtwachstum - Ab-initio-Rechnung Silicium (DE-588)4077445-4 gnd rswk-swf Epitaxie (DE-588)4152545-0 gnd rswk-swf Kristallfläche (DE-588)4151344-7 gnd rswk-swf Ab-initio-Rechnung (DE-588)4141062-2 gnd rswk-swf Schichtwachstum (DE-588)4273432-0 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Silicium (DE-588)4077445-4 s Kristallfläche (DE-588)4151344-7 s Epitaxie (DE-588)4152545-0 s Schichtwachstum (DE-588)4273432-0 s Ab-initio-Rechnung (DE-588)4141062-2 s DE-604 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009752764&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Antons, Armin 1964- First-principles investigation of initial stages of surfactant mediated growth on the Si(111) substrate Silicium - Kristallfläche - Epitaxie - Schichtwachstum - Ab-initio-Rechnung Silicium (DE-588)4077445-4 gnd Epitaxie (DE-588)4152545-0 gnd Kristallfläche (DE-588)4151344-7 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd Schichtwachstum (DE-588)4273432-0 gnd |
| subject_GND | (DE-588)4077445-4 (DE-588)4152545-0 (DE-588)4151344-7 (DE-588)4141062-2 (DE-588)4273432-0 (DE-588)4113937-9 |
| title | First-principles investigation of initial stages of surfactant mediated growth on the Si(111) substrate |
| title_auth | First-principles investigation of initial stages of surfactant mediated growth on the Si(111) substrate |
| title_exact_search | First-principles investigation of initial stages of surfactant mediated growth on the Si(111) substrate |
| title_full | First-principles investigation of initial stages of surfactant mediated growth on the Si(111) substrate vorgelegt von Armin Antons |
| title_fullStr | First-principles investigation of initial stages of surfactant mediated growth on the Si(111) substrate vorgelegt von Armin Antons |
| title_full_unstemmed | First-principles investigation of initial stages of surfactant mediated growth on the Si(111) substrate vorgelegt von Armin Antons |
| title_short | First-principles investigation of initial stages of surfactant mediated growth on the Si(111) substrate |
| title_sort | first principles investigation of initial stages of surfactant mediated growth on the si 111 substrate |
| topic | Silicium - Kristallfläche - Epitaxie - Schichtwachstum - Ab-initio-Rechnung Silicium (DE-588)4077445-4 gnd Epitaxie (DE-588)4152545-0 gnd Kristallfläche (DE-588)4151344-7 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd Schichtwachstum (DE-588)4273432-0 gnd |
| topic_facet | Silicium - Kristallfläche - Epitaxie - Schichtwachstum - Ab-initio-Rechnung Silicium Epitaxie Kristallfläche Ab-initio-Rechnung Schichtwachstum Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009752764&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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