Ab initio simulations of II-VI semiconductors: bulk properties, surfaces, and implications for crystal growth
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| Format: | Thesis Book |
| Language: | English |
| Published: |
2001
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| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | VIII, 121 S. Ill., graph. Darst. |
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| 100 | 1 | |a Gundel, Stefan |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Ab initio simulations of II-VI semiconductors |b bulk properties, surfaces, and implications for crystal growth |c von Stefan Gundel |
| 264 | 1 | |c 2001 | |
| 300 | |a VIII, 121 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 502 | |a Würzburg, Univ., Diss., 2001 | ||
| 650 | 4 | |a Zwei-Sechs-Halbleiter - Ab-initio-Rechnung | |
| 650 | 0 | 7 | |a Zwei-Sechs-Halbleiter |0 (DE-588)4191263-9 |2 gnd |9 rswk-swf |
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| 655 | 7 | |0 (DE-588)4113937-9 |a Hochschulschrift |2 gnd-content | |
| 689 | 0 | 0 | |a Zwei-Sechs-Halbleiter |0 (DE-588)4191263-9 |D s |
| 689 | 0 | 1 | |a Ab-initio-Rechnung |0 (DE-588)4141062-2 |D s |
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| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-009949278 | |
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| _version_ | 1807504168209874944 |
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| adam_text |
CONTENTS
INTRODUCTION
1
1
THEORETICAL
FOUNDATIONS
OF
AB
INITIO
SIMULATIONS
3
1.1
DENSITY
FUNCTIONAL
THEORY
.
4
1.1.1
THE
HOHCNBERG-KOHN
THEOREM
.
4
1.1.2
THE
KOHN-SHAM
EQUATIONS
.
7
1.1.3
A
SURVEY
OF EXCHANGE-CORRELATION
FUNCTIONALS
.
8
1.1.4
THE
LOCAL
DENSITY
APPROXIMATION
.
10
1.1.5
BEYOND
THE
LOCAL
DENSITY
APPROXIMATION
.
12
1.2
THE
PSEUDOPOTENTIAL
APPROXIMATION
.
14
1.2.1
GENERATION
OF
AB
INITIO
PSEUDOPOTENTIALS
.
14
1.2.2
GENERAL
PROPERTIES
OF
PSEUDOPOTENTIALS
.
16
1.2.3
SOME
PSCUDOPOTENTIAL
GENERATION
SCHEMES
.
20
1.2.4
CONCLUDING
REMARKS
.
21
1.3
THE
BORN-OPPENHEIMER
SEPARATION
AND
MOLECULAR
DYNAMICS
.
23
1.4
SUPERCELLS
AND
BASIS
SETS
.
24
1.4.1
THE
SUPCRCCLL
APPROXIMATION
.
24
1.4.2
BASIS
SETS
FOR
SOLID
STATE
CALCULATIONS
.
25
1.5
TOTAL
ENERGY
CALCULATIONS
IN
RECIPROCAL
SPACE:
REMARKS
ON
THE
PACKAGE
FHI96MD
27
1.5.1
INTEGRATIONS
IN
RECIPROCAL
SPACE
.
27
1.5.2
DIRECT
AND
ITERATIVE
DIAGONALIZATION
.
28
1.5.3
FORCES
ON
ATOMS
AND
STRUCTURE
OPTIMIZATION
.
28
1.5.4
RUNNING
THE
SIMULATION
PACKAGE
.
29
2
PROPERTIES
OF
BULK
MATERIALS
31
2.1
SE
VACANCIES
IN
THE
ZNSE
HOST
LATTICE
.
33
2.1.1
THE
FORMATION
ENERGY
OF
A
SE
VACANCY
.
33
2.1.2
ELASTIC
PROPERTIES
OF
ZNSE
BULK
INCLUDING
SE
VACANCIES
.
37
2.1.3
MIGRATION
OF
A
SE
VACANCY
.
40
2.2
NITROGEN
AS
A
P-TYPE
DOPANT
IN
ZNSE
.
42
2.2.1
DETAILS
OF
THE
SIMULATION
.
43
2.2.2
NITROGEN
AT
THE
SUBSTITUTIONAL
SITE
.
44
2.2.3
NITROGEN
AT
THE
INTERSTITIAL
SITE
.
45
2.2.4
DIFFUSION
OF
THE
RESULTING
POINT
DEFECTS
.
51
2.2.5
MOLECULAR
NITROGEN
.
52
2.2.6
CODOPING
WITH
CL
AND
IN
.
54
2.2.7
NITROGEN
IN
ZNTC:
RESULTS
FROM
THEORY
AND
EXPERIMENTS
.
58
2.2.8
CONCLUDING
REMARKS
.
60
III
IV
CONTENTS
2.3
VALENCE
BAND
OFFSETS
AT
SEMICONDUCTOR
INTERFACES
.
61
2.3.1
HOW
TO
OBTAIN
THE
VALENCE
BAND
OFFSET
FROM
FIRST
PRINCIPLES
SIMULATIONS
61
2.3.2
THE
BETE/ZNSE
INTERFACE
.
62
2.3.3
IS
THERE
TELLURIUM
AT
THE
GAAS/ZNSE
INTERFACE?
.
63
3
SEMICONDUCTOR
SURFACES
AND
ADSORBATES
65
3.1
PHYSICS
OF
SEMICONDUCTOR
SURFACES
.
66
3.1.1
SURFACE
RECONSTRUCTIONS
AND
THE
ELECTRON
COUNTING
RULE
.
66
3.1.2
HARRISON
'
S
THEORY
OF
POLAR
SURFACES
.
67
3.1.3
THE
EXCESS
ENERGY
OF
A
SURFACE
.
69
3.2
BINARY
II-VI
SURFACES:
A
COMPARISON
BETWEEN
BETE(OOL)
AND
CDTE(OOL)
.
.
71
3.2.1
THE
CDTE(OOL)
SURFACE
.
71
3.2.2
THE
BETE(OOL)
SURFACE
.
'
.
75
3.2.3
COMPARING
THE
CDTE
AND
BETE
SURFACES
.
77
3.3
SE
AND
TE
ADSORBED
ON
GAAS(OOL)
.
81
3.3.1
COMPUTATIONAL
DETAILS
.
83
3.3.2
THE
SE-ADSORBED
SURFACES
.
86
3.3.3
THE
TE-ADSORBED
SURFACES
.
91
3.4
DIFFUSION
OF
ZN
ON
THE
ZNSE(OOL)
SURFACE
.
94
3.4.1
OUTLINE
OF
THE
COMPUTATIONAL
PROCEDURE
.
94
3.4.2
ZN
ON
THE
ZN
TERMINATED
SURFACE
.
96
3.4.3
ZN
ON
THE
SE
TERMINATED
SURFACE
.
99
3.4.4
IMPLICATIONS
FOR
ZNSE
GROWTH
.
101
CONCLUSION
106
BIBLIOGRAPHY
109
ACKNOWLEDGMENTS
119 |
| any_adam_object | 1 |
| author | Gundel, Stefan |
| author_facet | Gundel, Stefan |
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| author_sort | Gundel, Stefan |
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| ctrlnum | (OCoLC)248692572 (DE-599)BVBBV014657488 |
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| genre_facet | Hochschulschrift |
| id | DE-604.BV014657488 |
| illustrated | Illustrated |
| indexdate | 2024-08-16T01:05:00Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-009949278 |
| oclc_num | 248692572 |
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| owner | DE-20 DE-355 DE-BY-UBR DE-12 DE-188 |
| owner_facet | DE-20 DE-355 DE-BY-UBR DE-12 DE-188 |
| physical | VIII, 121 S. Ill., graph. Darst. |
| publishDate | 2001 |
| publishDateSearch | 2001 |
| publishDateSort | 2001 |
| record_format | marc |
| spelling | Gundel, Stefan Verfasser aut Ab initio simulations of II-VI semiconductors bulk properties, surfaces, and implications for crystal growth von Stefan Gundel 2001 VIII, 121 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Würzburg, Univ., Diss., 2001 Zwei-Sechs-Halbleiter - Ab-initio-Rechnung Zwei-Sechs-Halbleiter (DE-588)4191263-9 gnd rswk-swf Ab-initio-Rechnung (DE-588)4141062-2 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Zwei-Sechs-Halbleiter (DE-588)4191263-9 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=009949278&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Gundel, Stefan Ab initio simulations of II-VI semiconductors bulk properties, surfaces, and implications for crystal growth Zwei-Sechs-Halbleiter - Ab-initio-Rechnung Zwei-Sechs-Halbleiter (DE-588)4191263-9 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd |
| subject_GND | (DE-588)4191263-9 (DE-588)4141062-2 (DE-588)4113937-9 |
| title | Ab initio simulations of II-VI semiconductors bulk properties, surfaces, and implications for crystal growth |
| title_auth | Ab initio simulations of II-VI semiconductors bulk properties, surfaces, and implications for crystal growth |
| title_exact_search | Ab initio simulations of II-VI semiconductors bulk properties, surfaces, and implications for crystal growth |
| title_full | Ab initio simulations of II-VI semiconductors bulk properties, surfaces, and implications for crystal growth von Stefan Gundel |
| title_fullStr | Ab initio simulations of II-VI semiconductors bulk properties, surfaces, and implications for crystal growth von Stefan Gundel |
| title_full_unstemmed | Ab initio simulations of II-VI semiconductors bulk properties, surfaces, and implications for crystal growth von Stefan Gundel |
| title_short | Ab initio simulations of II-VI semiconductors |
| title_sort | ab initio simulations of ii vi semiconductors bulk properties surfaces and implications for crystal growth |
| title_sub | bulk properties, surfaces, and implications for crystal growth |
| topic | Zwei-Sechs-Halbleiter - Ab-initio-Rechnung Zwei-Sechs-Halbleiter (DE-588)4191263-9 gnd Ab-initio-Rechnung (DE-588)4141062-2 gnd |
| topic_facet | Zwei-Sechs-Halbleiter - Ab-initio-Rechnung Zwei-Sechs-Halbleiter Ab-initio-Rechnung Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009949278&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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