Theoretical modelling of semiconductor surfaces: microscopic studies of electrons and phonons
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Singapore [u.a.]
World Scientific
1999
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| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XVII, 327 S. Ill., graph. Darst. |
| ISBN: | 981023306X |
Internformat
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| 100 | 1 | |a Srivastava, Gyaneshwar P. |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Theoretical modelling of semiconductor surfaces |b microscopic studies of electrons and phonons |c G. P. Srivastava |
| 264 | 1 | |a Singapore [u.a.] |b World Scientific |c 1999 | |
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Datensatz im Suchindex
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| adam_text | THEORETICAL MODELLING OF SEMICONDUCTOR SURFACES MICROSCOPIC STUDIES OF
ELECTRONS AND PHONONS G* P* SRIVASTAVA UNIVERSITY OF EXERTER, UK VFE
WORLD SCIENTIFIC »* SINGAPORE * NEW JERSEY * LONDON * HONG KONG CONTENTS
PREFACE VII CHAPTER 1 CRYSTAL STRUCTURE AND SYMMETRY 1 1.1 INTRODUCTION
1 1.2 LATTICE AND SYMMETRY CONSIDERATIONS 3 1.3 RECIPROCAL LATTICE AND
BRILLOUIN ZONE 4 1.4 CRYSTAL STRUCTURE AND ATOMIC POSITIONS 9 1.5
CRYSTAL SYMMETRY 11 1.6 CYCLIC BOUNDARY CONDITION 15 1.7 BLOCH S THEOREM
16 CHAPTER 2 BASIC INGREDIENTS FOR AB INITIO THEORY 17 2.1 BASIC
APPROXIMATIONS 17 2.1.1 ADIABATIC APPROXIMATION 17 2.1.2 SINGLE-PARTICLE
APPROXIMATION 19 2.1.2.1 WAVE-FUNCTION APPROACHES 19 2.1.2.2 DENSITY
FUNCTIONAL SCHEMES 20 2.1.3 QW APPROXIMATION 21 2.2 DENSITY FUNCTIONAL
THEORY OF MANY-ELECTRON SYSTEMS 21 2.2.1 KOHN-SHAM DENSITY FUNCTIONAL
THEOREMS 21 2.2.2 ELECTRONIC ENERGY FUNCTIONAL 22 2.2.3 KOHN-SHAM
SINGLE-PARTICLE EQUATIONS 23 2.2.4 FURTHER CONSIDERATIONS 25 2.3
APPROXIMATIONS FOR THE EXCHANGE-CORRELATION ENERGY FUNCTIONAL 26 2.3.1
LOCAL DENSITY APPROXIMATION 26 XI XII CONTENTS 2.3.2 MODIFICATIONS TO
THE LDA 29 2.4 SCHEMES FOR SOLVING THE KOHN-SHAM EQUATIONS 32 CHAPTER 3
PLANE WAVE PSEUDOPOTENTIAL THEORY 35 3.1 PSEUDOPOTENTIAL CONCEPT 35
3.1.1 PSEUDOPOTENTIAL TRANSFORMATION OF THE KOHN-SHAM EQUA- TION 35
3.1.2 NON-UNIQUENESS OF PSEUDOPOTENTIALS 37 3.1.3 LOCAL AND NON-LOCAL
PSEUDOPOTENTIALS 37 3.1.4 ATOMIC AND IONIC PSEUDOPOTENTIALS 39 3.2
PLANE-WAVE BASIS AND PSEUDOPOTENTIAL MATRIX ELEMENTS 40 3.2.1 MATRIX
ELEMENTS FOR EMPIRICAL, LOCAL, SCREENED PSEUDOPOTENTIALS 41 3.2.2 MATRIX
ELEMENTS FOR SEMI-EMPIRICAL, LOCAL, IONIC PSEUDOPOTENTIALS 44 3.2.3
MATRIX ELEMENTS FOR EMPIRICAL, NON-LOCAL, SCREENED PSEUDOPOTENTIALS 45
3.2.4 MATRIX ELEMENTS FOR FIRST-PRINCIPLES, SEMI-LOCAL, IONIC PSEU-
DOPOTENTIALS 46 3.3 PSEUDOPOTENTIAL GENERATION 48 3.3.1 USING BHS
PSEUDOPOTENTIALS 48 3.3.2 TROULLIER-MARTINS SCHEME FOR GENERATING
SMOOTH NON- LOCAL PSEUDOPOTENTIALS 52 3.3.3 KLEINMAN-BYLANDER FORM OF
NON-LOCAL, SEPARABLE, PSEU- DOPOTENTIALS 54 3.4 NON-LINEAR CORE
CORRECTION 57 3.5 TOTAL ENERGY AND FORCES 58 CHAPTER 4 METHODS OF
ACHIEVING SIMULTANEOUS RELAXATION OF ELECTRONIC AND IONIC DEGREES OF
FREEDOM 61 4.1 INTRODUCTION 61 4.2 KOHN-SHAM APPROACH 62 4.2.1 SOLVING
KOHN-SHAM EQUATIONS FOR A GIVEN IONIC GEOMETRY 62 4.2.2 ITERATIVE
SCHEMES FOR DIAGONALIZATION OF HUGE MATRICES . 62 4.2.2.1
RESIDUAL-MINIMIZATION ALGORITHM 63 4.2.2.2 CONJUGATE GRADIENT ALGORITHM
64 4.2.3 EVALUATION OF ELECTRONIC CHARGE DENSITY 66 4.2.4 APPLICATION OF
GROUP THEORY IN CHARGE DENSITY EVALUATION 66 CONTENTS XIII 4.2.5 SPECIAL
K-POINTS SCHEME FOR BRILLOUIN ZONE SUMMATION . 68 4.2.6 SOLVING
KOHN-SHAM EQUATIONS SELF-CONSISTENTLY 71 4.2.7 EVALUATION OF TOTAL
ENERGY AND HELLMANN-FEYNMAN FORCES 75 4.2.8 CONJUGATE GRADIENT SCHEME
FOR IONIC GEOMETRY OPTIMIZATION 76 4.2.9 REMARKS ON THE KOHN-SHAM METHOD
FOR GROUND STATE ELECTRONIC AND ATOMIC CALCULATIONS 78 4.3
CAR-PARRINELLO S MOLECULAR DYNAMICS APPROACH 80 4.3.1 RELAXATION OF
ELECTRONIC DEGREES OF FREEDOM 82 4.3.2 RELAXATION OF IONIC DEGREES OF
FREEDOM 84 4.3.3 REMARKS AND FURTHER CONSIDERATIONS ON THE SIMULTANEOUS
RELAXATION OF ELECTRONIC AND IONIC DEGREES OF FREEDOM . . 85 4.3.3.1
APPROXIMATE SCHEME FOR DYNAMICAL ANNEALING OF ELECTRONS 85 4.3.3.2
SIMULATION SCHEME FOR STRUCTURAL PHASE TRANSI- TIONS 85 4.3.3.3
FINITE-TEMPERATURE EXTENSION FOR METALLIC SITU- ATIONS 86 4.3.4 GLOBAL
ENERGY MINIMIZATION BY SIMULATED ANNEALING . . 87 CHAPTER 5
QUASI-PARTICLE THEORY FOR ELECTRONIC BAND STRUC- TURE CALCULATION 89 5.1
INTRODUCTION 89 5.2 EQUATION OF MOTION FOR GREEN S FUNCTION 91 5.3 THE
QW APPROXIMATION 92 5.4 CONSIDERATIONS FOR THE EVALUATION OF E 96 5.5
RECIPROCAL-SPACE SCHEME FOR THE EVALUATION OF E 98 5.6 SIMPLE SCHEMES
FOR THE EVALUATION OF E 100 5.6.1 STATIC COHSEX APPROXIMATION 100 5.6.2
AN EXTREME TIGHT-BINDING POLARIZABLE-BOND APPROACH . . 101 CHAPTER 6
METHODS OF CALCULATING PHONON FREQUENCIES 109 6.1 INTRODUCTION 109 6.2
CRYSTAL HAMILTONIAN AND NORMAL MODES OF VIBRATION 110 6.3 CALCULATION OF
PHONON MODES USING AB INITIO THEORY 113 6.3.1 FROZEN PHONON APPROACH 113
6.3.2 PLANAR FORCE CONSTANT METHOD 115 6.3.3 LINEAR RESPONSE METHOD 116
XIV CONTENTS 6.3.4 CALCULATION OF ELASTIC CONSTANTS AND MODE GRUENEISEN
CON- STANT 117 6.4 CALCULATION OF PHONON MODES USING AN ADIABATIC BOND
CHARGE MODEL 117 6.4.1 THE C-TYPE MATRIX WITHIN THE BCM 119 6.4.2 THE
COULOMB INTERACTION 121 6.4.3 THE CENTRAL SHORT-RANGE INTERACTION 121
6.4.4 KEATING S BOND-BENDING INTERACTION 123 6.4.5 RELATIONSHIP BETWEEN
BCM FORCE CONSTANT MATRICES AND BORN-VON KAERMAN FORCE CONSTANT MATRICES
124 6.4.6 RELATIONSHIP BETWEEN SHORT-RANGE FORCE CONSTANTS AND MADELUNG
ENERGY 125 CHAPTER 7 BULK SEMICONDUCTORS 127 7.1 INTRODUCTION 127 7.2
STATIC STRUCTURAL PROPERTIES 127 7.2.1 APPLICATION OF THE LDA 127 7.2.2
APPLICATION OF THE GGA 128 7.3 CRYSTAL STABILITY 129 7.4
PRESSURE-INDUCED PHASE TRANSFORMATION 134 7.5 CALCULATIONS OF PHONON
MODES 135 7.5.1 APPLICATION OF THE FROZEN PHONON APPROACH 136 7.5.2
APPLICATION OF THE PLANAR FORCE CONSTANT METHOD . . . . 136 7.5.3
APPLICATION OF THE LINEAR RESPONSE METHOD 137 7.5.4 APPLICATION OF THE
ADIABATIC BOND CHARGE METHOD . . . . 138 7.6 ELASTIC CONSTANTS AND THE
MODE-GRIINEISEN CONSTANT 138 7.7 ELECTRONIC BAND STRUCTURE 140 7.8
CHARGE ASYMMETRY AND IONICITY 150 CHAPTER 8 CLEAN SEMICONDUCTOR SURFACES
157 8.1 INTRODUCTION 157 8.2 WHY DO SEMICONDUCTOR SURFACES
RELAX/RECONSTRUCT? 158 8.3 EXPERIMENTAL STUDIES OF SEMICONDUCTOR
SURFACES 159 8.3.1 SURFACE GENERATION 159 8.3.2 STRUCTURAL STUDIES 159
8.3.3 STUDIES OF ELECTRONIC AND OPTICAL PROPERTIES 160 8.3.4 STUDIES OF
VIBRATIONAL PROPERTIES 161 8.4 UNIT CELLS FOR IDEAL AND RECONSTRUCTED
SURFACES 161 CONTENTS XV 8.5 MODELLING OF SURFACES FOR PLANE WAVE
PSEUDOPOTENTIAL CALCULATIONS 163 8.6 METHODS FOR SURFACE PHONON
CALCULATIONS 166 8.6.1 AB INITIO APPROACHES 166 8.6.2 THE ADIABATIC BOND
CHARGE APPROACH 167 8.7 SI(LLL) SURFACES 168 8.7.1 SI(LLL)-(2X 1) 168
8.7.2 SI(LLL)-(7X7) 172 8.8 SI(OOL) SURFACES 175 8.8.1 SI(001)-(2 X 1)
176 8.8.2 SI(001)-P(2 X 2) AND SI(001)-C(4 X 2) 181 8.9 III-V(LLO)
SURFACES 183 8.9.1 ATOMIC GEOMETRY 183 8.9.2 ELECTRONIC STATES 185 8.9.3
SURFACE PHONONS 186 8.9.4 TRENDS IN ELECTRON AND PHONON STATES 191 8.10
III-V(OOL) SURFACES 193 8.10.1 AS-AS DIMERS AS THE BUILDING BLOCKS 194
8.10.2 C(4 X 4) AND (2 X 4) RECONSTRUCTIONS ON GAAS(OOL) ... 195 8.10.3
THE GAAS(001)-/? 2 (2 X 4) SURFACE 197 8.10.4 STRUCTURAL PREDICTIONS
FROM CONSIDERATION OF ENERGETICS . 197 8.10.5 OTHER III-V(OOL) SURFACES
199 8.11 III-V(LLL) SURFACES 201 8.11.1 III-V(111)A SURFACES 202 8.11.2
III-V(111)B SURFACES 203 CHAPTER 9 ADSORBATE COVERED SEMICONDUCTOR
SURFACES 205 9.1 INTRODUCTION 205 9.2 ADSORBATE COVERED SI(LLL) SURFACES
205 9.2.1 HYDROGEN OVERLAYER 206 9.2.2 GROUP III OVERLAYERS 208 9.2.3
GROUP IV OVERLAYERS 208 9.2.4 GROUP V OVERLAYERS 210 9.3 ADSORBATE
COVERED SI(001) SURFACES 211 9.3.1 ADSORPTION OF III ELEMENTS 211 9.3.2
ADSORPTION OF IV ELEMENTS 213 9.3.3 ADSORPTION OF V ELEMENTS 217 9.3.3.1
MONOLAYER COVERAGE 217 9.3.3.2 SUBMONOLAYER COVERAGES 218 XVI CONTENTS
9.3.4 ADSORPTION OF MOLECULES 221 9.3.4.1 ADSORPTION OF NH 3 221 9.3.4.2
ADSORPTION OF H 2 S 224 9.4 ADSORBATE COVERED III-V(LLO) SURFACES 225
9.4.1 ADSORPTION OF ALKALI METAL ATOMS 226 9.4.1.1 1/4 ML COVERAGE 227
9.4.1.2 1/2 ML COVERAGE 228 9.4.1.3 1 ML COVERAGE 228 9.4.2 ADSORPTION
OF AL 229 9.4.3 MONOLAYER DEPOSITION OF GROUP V ELEMENTS 231 9.4.3.1
ATOMIC GEOMETRY 231 9.4.3.2 ELECTRONIC STATES 233 9.4.3.3 INTERFACE
PHONONS 235 9.4.4 ADSORPTION OF H 2 S 239 9.5 SB COVERED GAAS(OOL) 240
9.6 INITIAL STAGES IN SURFACTANT-MEDIATED EPITAXIAL GROWTH OF GE ON
SI(001) 243 9.6.1 GENERAL CONSIDERATION 243 9.6.2 DIMER EXCHANGE
MECHANISM 243 9.6.3 DETAILED NATURE OF ATOMIC GEOMETRY, BONDING AND
ELEC- TRON STATES 245 CHAPTER 10 ALLOYS AND LOW-DIMENSIONAL SYSTEMS 253
10.1 INTRODUCTION 253 10.2 SEMICONDUCTOR ALLOYS 253 10.2.1 ATOMIC
STRUCTURE AND STABILITY 254 10.2.1.1 ORDERED PHASES 254 10.2.1.2 RANDOM
ALLOYS 256 10.2.2 ELECTRON STATES 257 10.2.3 PHONONS MODES 258 10.3
SUPERLATTICES 260 10.3.1 THIN (GAAS)*(ALAS)* SUPERLATTICES 260 10.3.1.1
STABILITY 260 10.3.1.2 ELECTRON STATES 260 10.3.1.3 PHONON STATES 262
10.3.2 THIN GE/GAAS[110] AND GAAS/ALAS[110] SUPERLATTICES . 266 10.3.3
COMPARATIVE DISCUSSION OF ELECTRON AND PHONON STATES IN THIN
SUPERLATTICES 268 CONTENTS XVII 10.4 LOWER SYMMETRY QUANTUM SYSTEMS 270
10.4.1 CALCULATIONS OF BAND OFFSETS AT HETEROJUNCTIONS 270 10.4.2
EMPIRICAL METHODS FOR ELECTRONIC STRUCTURE CALCULATION . 272 10.4.2.1
FOLDED SPECTRUM METHOD WITHIN THE EMPIRICAL PSEUDOPOTENTIAL SUPERCELL
APPROACH 273 10.4.2.2 EMPIRICAL PSEUDOPOTENTIAL METHOD WITH INTER- FACE
BOUNDARY CONDITION 275 10.4.3 SOME NUMERICAL RESULTS 282 10.4.3.1
ELECTRON AND HOLE STATES IN INAS/GASB SUPER- LATTICES 283 10.4.3.2
ELECTRON STATES IN GAAS QUANTUM WIRES . . . . 285 10.4.3.3 CALCULATIONS
OF ELECTRONIC ENERGY BAND GAP IN SI DOTS 287 CHAPTER 11 BULK AND SURFACE
DEFECTS 291 11.1 INTRODUCTION 291 11.2 BULK DEFECTS 291 11.2.1 POINT AND
LINE DEFECTS 291 11.2.2 STACKING FAULTS 292 11.3 ATOMIC-SIZED DEFECTS ON
SURFACES 294 11.3.1 DEFECTS ON THE SI(001) SURFACE 294 11.3.1.1 TYPE-A
DEFECT 295 11.3.1.2 TYPE-B DEFECT 295 11.3.1.3 TYPE-C DEFECT 296 11.3.2
ADATOM VACANCIES ON THE SI(LLL)-(7 X 7) SURFACE . . . . 298 11.3.3 ANION
VACANCIES ON III-V(LLO) 302 BIBLIOGRAPHY 309 INDEX 323
|
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| id | DE-604.BV013240040 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T18:42:17Z |
| institution | BVB |
| isbn | 981023306X |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-009022694 |
| oclc_num | 246212110 |
| open_access_boolean | |
| owner | DE-355 DE-BY-UBR DE-20 DE-83 DE-11 |
| owner_facet | DE-355 DE-BY-UBR DE-20 DE-83 DE-11 |
| physical | XVII, 327 S. Ill., graph. Darst. |
| publishDate | 1999 |
| publishDateSearch | 1999 |
| publishDateSort | 1999 |
| publisher | World Scientific |
| record_format | marc |
| spelling | Srivastava, Gyaneshwar P. Verfasser aut Theoretical modelling of semiconductor surfaces microscopic studies of electrons and phonons G. P. Srivastava Singapore [u.a.] World Scientific 1999 XVII, 327 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Semiconductors Surfaces Gitterdynamik (DE-588)4157376-6 gnd rswk-swf Halbleiteroberfläche (DE-588)4137418-6 gnd rswk-swf Halbleiteroberfläche (DE-588)4137418-6 s Gitterdynamik (DE-588)4157376-6 s DE-604 GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009022694&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Srivastava, Gyaneshwar P. Theoretical modelling of semiconductor surfaces microscopic studies of electrons and phonons Semiconductors Surfaces Gitterdynamik (DE-588)4157376-6 gnd Halbleiteroberfläche (DE-588)4137418-6 gnd |
| subject_GND | (DE-588)4157376-6 (DE-588)4137418-6 |
| title | Theoretical modelling of semiconductor surfaces microscopic studies of electrons and phonons |
| title_auth | Theoretical modelling of semiconductor surfaces microscopic studies of electrons and phonons |
| title_exact_search | Theoretical modelling of semiconductor surfaces microscopic studies of electrons and phonons |
| title_full | Theoretical modelling of semiconductor surfaces microscopic studies of electrons and phonons G. P. Srivastava |
| title_fullStr | Theoretical modelling of semiconductor surfaces microscopic studies of electrons and phonons G. P. Srivastava |
| title_full_unstemmed | Theoretical modelling of semiconductor surfaces microscopic studies of electrons and phonons G. P. Srivastava |
| title_short | Theoretical modelling of semiconductor surfaces |
| title_sort | theoretical modelling of semiconductor surfaces microscopic studies of electrons and phonons |
| title_sub | microscopic studies of electrons and phonons |
| topic | Semiconductors Surfaces Gitterdynamik (DE-588)4157376-6 gnd Halbleiteroberfläche (DE-588)4137418-6 gnd |
| topic_facet | Semiconductors Surfaces Gitterdynamik Halbleiteroberfläche |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=009022694&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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