Understanding the role of van der Waals forces in solids from first principles:
Gespeichert in:
| 1. Verfasser: | |
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| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
2014
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| Schlagworte: | |
| Online-Zugang: | kostenfrei Inhaltsverzeichnis |
| Beschreibung: | Nebentitel: Ab-initio-Studie der Rolle von van-der-Waals-Kräften in Festkörpern |
| Beschreibung: | VIII, 197 S. graph. Darst. |
Internformat
MARC
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| 245 | 1 | 0 | |a Understanding the role of van der Waals forces in solids from first principles |c vorgelegt von Guo-Xu Zhang |
| 246 | 1 | 3 | |a Ab-initio-Studie der Rolle von van-der-Waals-Kräften in Festkörpern |
| 264 | 1 | |c 2014 | |
| 300 | |a VIII, 197 S. |b graph. Darst. | ||
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| 500 | |a Nebentitel: Ab-initio-Studie der Rolle von van-der-Waals-Kräften in Festkörpern | ||
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Datensatz im Suchindex
| _version_ | 1804152134507167744 |
|---|---|
| adam_text | CONTENTS
1 INTRODUCTION 1
2 TEXTBOOK PICTURE OF COHESION IN SOLIDS 7
2.1 BONDING IN CRYSTALLINE SOLIDS 7
2.2 REVIEW OF VAN DER WAALS FORCES IN SOLIDS 10
2.2.1 NOBLE-GAS CRYSTALS 11
2.2.2 ALKALI HALIDES 12
2.2.3 NOBLE METALS 13
2.3 COHESIVE PROPERTIES 14
2.3.1 LATTICE CONSTANT 14
2.3.2 COHESIVE ENERGY 15
2.3.3 BULK MODULUS 17
2.4 FIRST-PRINCIPLES MODELING OF EQUILIBRIUM PROPERTIES 19
2.4.1 TOTAL-ENERGY CALCULATIONS WITHIN KS-DFT 19
2.4.2 THE (DIS)AGREEMENT BETWEEN THEORY AND EXPERIMENT .... 20
3 THEORETICAL BACKGROUND 23
3.1 THE SCHRODINGER EQUATION 23
3.2 BASICS OF DENSITY-FUNCTIONAL THEORY 25
3.2.1 THE THOMAS-FERMI THEORY 25
3.2.2 THE HOHENBERG-KOHN THEOREMS 26
3.2.3 THE KOHN-SHAM METHOD 28
3.3 APPROXIMATE EXCHANGE-CORRELATION FUNCTIONALS 30
3.3.1 THE LOCAL (SPIN) DENSITY APPROXIMATION 32
3.3.2 THE GENERALIZED GRADIENT APPROXIMATION 33
3.3.3 THE META-GENERALIZED GRADIENT APPROXIMATION 34
3.3.4 HYBRID FUNCTIONALS 35
3.3.5 THE RANDOM-PHASE APPROXIMATION FOR ELECTRON CORRELATION 37
3.4 METHODS FOR TREATING VAN DER WAALS INTERACTIONS 38
V
HTTP://D-NB.INFO/1051880017
CONTENTS
3.4.1 INTERACTION BETWEEN FLUCTUATING DIPOLES 38
3.4.2 INCLUSION OF THE LONG-RANGE VDW ENERGY IN DFT 41
3.4.3 THE CONCEPT OF ATOMS-IN-MATERIALS : THE TS APPROACH . . 46
3.4.4 CHALLENGES OF COMPUTING ACCURATE VDW ENERGY 50
3.5 POLARIZATION OF A DIELECTRIC MEDIUM 51
3.5.1 ELECTRIC POLARIZATION IN MAXWELL S EQUATIONS 51
3.5.2 LOCAL FIELD AND THE CLAUSIUS-MOSSOTTI RELATION 53
3.5.3 MODEL FOR CLUSTER POLARIZABILITY 57
3.6 TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY 58
3.6.1 TIME-DEPENDENT KOHN-SHAM FORMALISM 58
3.6.2 LINEAR-RESPONSE THEORY 59
3.6.3 TDDFT IN EXTENDED SYSTEMS 61
3.6.4 TDDFT IN FINITE SYSTEMS 62
3.7 PHONONS 63
3.7.1 THE HARMONIC APPROXIMATION 63
3.7.2 PHONONS: SUPERCELL APPROACH WITH FINITE DISPLACEMENT . . 64
3.7.3 THE QUASI-HARMONIC APPROXIMATION 65
3.7.4 FREE ENERGY IN THE QUASI-HARMONIC APPROXIMATION 65
4 ASSESSING THE PERFORMANCE OF DENSITY FUNCTIONALS APPLIED TO SOLIDS 67
4.1 MOTIVATION 67
4.2 TECHNICAL DETAILS 72
4.2.1 DATABASE 72
4.2.2 COMPUTATIONAL METHOD 73
4.3 RESULTS AND DISCUSSION 76
4.3.1 ZPVE CONTRIBUTIONS TO THE COHESIVE PROPERTIES 76
4.3.2 PERFORMANCE OF LDA, PBE, AND M06-L FUNCTIONALS 77
4.3.3 CORRELATIONS BETWEEN THE ERRORS IN COHESIVE PROPERTIES . . 82
4.4 SUMMARY 86
5 BENCHMARK STUDY OF VDW COEFFICIENTS IN SEMICONDUCTORS AND IONIC
SOLIDS: COMBINED DFT/TDDFT APPROACH 89
5.1 MOTIVATION 90
5.2 TECHNICAL DETAILS 93
5.2.1 OPTICAL-ABSORPTION SPECTRA 93
5.2.2 CLUSTER EXTRAPOLATION MODEL 95
5.3 RESULTS AND DISCUSSION 100
5.3.1 DEPENDENCE OF VDW PARAMETERS ON THE LATTICE CONSTANT . . 100
CONTENTS VII
5.3.2 THE ROLE OF THE VDW ENERGY IN IONIC AND SEMICONDUCTOR
SOLIDS 104
5.4 SUMMARY 108
6 DFT+VDW APPROACH INCLUDING ELECTRODYNAMIC RESPONSE FOR NON-
METALLIC SOLIDS 111
6.1 THE POINT-DIPOLE MODEL ILL
6.2 COUPLED QUANTUM HARMONIC OSCILLATORS 113
6.3 IMPLEMENTATION DETAILS 115
7 THE ROLE OF VDW FORCES IN THE COHESIVE PROPERTIES OF 23
SEMICONDUCTORSLL7
7.1 VERIFICATION OF THE DFT+VDW
TS+SCS
METHOD FOR THE VDW PARAME
TERS OF C, SI, AND GE 117
7.1.1 EXPERIMENTAL POLARIZABILITIES FROM THE SINGLE OSCILLATOR
MODEL 118
7.1.2 VDW PARAMETERS AT THE EQUILIBRIUM LATTICE CONSTANT .... 119
7.1.3 DEPENDENCE OF VDW PARAMETERS ON THE LATTICE CONSTANT . . 120
7.1.4 SCREENED VDW ENERGY 122
7.2 VDW INTERACTIONS IN BINARY SEMICONDUCTORS 124
7.2.1 IIIA-VA COMPOUNDS 125
7.2.2 IIB-VIA COMPOUNDS 126
7.3 COHESIVE PROPERTIES WITH THE INCLUSION OF THE VDW ENERGY .... 129
7.4 SUMMARY 131
8 CONCLUSIONS AND OUTLOOK 133
APPENDICES 137
A STRUCTURAL DETAILS AND CONVERGENCE TESTS 139
B OPTICAL SPECTRA 143
C COHESIVE PROPERTIES 149
D EXTRA DETAILS OF THE DFT+VDW APPROACH 161
E ABBREVIATIONS 165
F SYMBOLS 167
CURRICULUM VITAE
169
VIII
CONTENTS
PUBLICATIONS, POSTER, TALKS 171
PUBLICATIONS RELATED TO THIS THESIS 173
EIDESSTATTLICHE VERSICHERUNG 175
ACKNOWLEDGEMENTS 177
BIBLIOGRAPHY 179
|
| any_adam_object | 1 |
| author | Zhang, Guo-Xu 1982- |
| author_GND | (DE-588)1050056833 |
| author_facet | Zhang, Guo-Xu 1982- |
| author_role | aut |
| author_sort | Zhang, Guo-Xu 1982- |
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| bvnumber | BV041809709 |
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| ctrlnum | (OCoLC)893622726 (DE-599)BVBBV041809709 |
| dewey-full | 530.411 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 530 - Physics |
| dewey-raw | 530.411 |
| dewey-search | 530.411 |
| dewey-sort | 3530.411 |
| dewey-tens | 530 - Physics |
| discipline | Physik |
| format | Thesis Book |
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| spelling | Zhang, Guo-Xu 1982- Verfasser (DE-588)1050056833 aut Understanding the role of van der Waals forces in solids from first principles vorgelegt von Guo-Xu Zhang Ab-initio-Studie der Rolle von van-der-Waals-Kräften in Festkörpern 2014 VIII, 197 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Nebentitel: Ab-initio-Studie der Rolle von van-der-Waals-Kräften in Festkörpern Berlin, Freie Univ., Diss., 2014 (DE-588)4113937-9 Hochschulschrift gnd-content Erscheint auch als Online-Ausgabe urn:nbn:de:kobv:188-fudissthesis000000096477-3 http://www.diss.fu-berlin.de/diss/receive/FUDISS_thesis_000000096477 kostenfrei Volltext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027255083&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Zhang, Guo-Xu 1982- Understanding the role of van der Waals forces in solids from first principles |
| subject_GND | (DE-588)4113937-9 |
| title | Understanding the role of van der Waals forces in solids from first principles |
| title_alt | Ab-initio-Studie der Rolle von van-der-Waals-Kräften in Festkörpern |
| title_auth | Understanding the role of van der Waals forces in solids from first principles |
| title_exact_search | Understanding the role of van der Waals forces in solids from first principles |
| title_full | Understanding the role of van der Waals forces in solids from first principles vorgelegt von Guo-Xu Zhang |
| title_fullStr | Understanding the role of van der Waals forces in solids from first principles vorgelegt von Guo-Xu Zhang |
| title_full_unstemmed | Understanding the role of van der Waals forces in solids from first principles vorgelegt von Guo-Xu Zhang |
| title_short | Understanding the role of van der Waals forces in solids from first principles |
| title_sort | understanding the role of van der waals forces in solids from first principles |
| topic_facet | Hochschulschrift |
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