Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy:
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| Beschreibung: | Zsfassung in dt. und engl. Sprache Zsfassung in dt. und engl. Sprache |
| Beschreibung: | XVIII, 196 S. Ill. |
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| 245 | 1 | 0 | |a Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy |c vorgelegt von Tobias Burnus |
| 264 | 1 | |c 2008 | |
| 300 | |a XVIII, 196 S. |b Ill. | ||
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| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 500 | |a Zsfassung in dt. und engl. Sprache | ||
| 500 | |a Zsfassung in dt. und engl. Sprache | ||
| 502 | |a Köln, Univ., Diss., 2008 | ||
| 650 | 4 | |a Chemistry, Inorganic | |
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Datensatz im Suchindex
| _version_ | 1804138080531120128 |
|---|---|
| adam_text | Let all things be done decently and in onler.
I Corinthians
Contents
Preface i
Acknowledgement ii
Contents vii
List of Figures xi
List of Tables xiii
Abbreviations xv
Used symbols xvii
1 Introduction 1
1.1 The rich physical properties of transition-metal oxides 2
1.1.1 Theoretical methods 4
1.1.2 Experimental progress 6
1.1.3 Further reading 8
1.2 Density-functional theory (DFT) 8
1.2.1 Schrodinger equation 8
1.2.2 Hohenberg-Kohn theorem 10
1.2.3 Kohn-Sham formalism 10
1.2.4 LDA and beyond 12
1.2.5 The Hubbard model and LDA+U 14
1.2.6 The Hubbard Model 15
1.2.7 LDA+U 18
1.3 References 19
2 Principles and application of X-ray absorption spectroseopy 27
2.1 Synchrotron radiation and other X-ray sources 28
2.1.1 An historical introduction 28
2.1.2 Brilliance 31
2.2 Experimental 32
2.3 X-ray absorption and XAS sum rules 34
Contents
2.3.1 Isotropic x-ray absorption spectroscopy 34
2.3.2 x-ray linear dichroism and sum rules 36
2.3.3 Sum rules for x-ray magnetic circular dichroism 38
2.4 References 39
3 Ligand-Field Theory and Cluster Calculations 43
3.1 Crystal-field and ligand-field theory 43
3.2 The model 45
3.3 Description of dl systems 49
3.3.1 Octahedral (Oh) field 49
3.3.2 Tetragonal (Dih) symmetry 51
3.3.3 Orthorhombic (D2h) symmetry 52
3.3.4 Trigonal (£ 3d) symmetry 53
3.4 Description of dN systems 56
3.5 Configuration-interaction calculations 58
3.6 Configuration-interaction cluster calculation 59
3.7 References 61
4 Valence, spin, and orbital state of Co ions in
one-dimensional Ca3Co2O(j 65
1 References 73
5 Local electronic structure and magnetic properties of
LaMtiQ 5C00.5O3 studied by x-ray absorption and
magnetic circular dichroism spectroscopy 79
1 References 95
6 X-ray absorption and x-ray magnetic dichroism
study on Ca3CoRhO6 and Ca3FeRhO(; 103
1 Introduction 103
2 Experimental 105
3 XAS and valence state 105
4 XMCD and orbital occupation/moment 109
5 Stability of the dod,2 state 114
6 Conclusion 115
7 References 116
vin
Contents
7 Orbitally driven spin-singlet dimerization in S = 1
123
1 References 131
8 Ca2 xSrxRuO4 135
8.1 Ca2RuO4 136
8.1.1 Orbital occupation 137
8.1.2 Calculation 140
8.2 Ca191Sro91Ru04 140
8.3 The effective moment J problem 141
8.3.1 In octahedral symmetry 144
8.3.2 In tetragonal symmetry 145
8.4 Conclusion 146
8.5 References 147
9 Summary 153
10 Zusammenfassung 155
A Spherical harmonics 159
A.I Legendre polynomials 159
A.2 Spherical harmonics 160
A.3 Explicit values for spherical harmonics 161
A.4 Real combinations of spherical harmonics 163
A.5 References 164
B Hybridization 169
B.I Octahedral symmetry 170
B.2 Tetragonal and orthorhombic symmetry 172
B.3 Trigonal symmetry 175
B.4 Hexagonal symmetry 178
B.5 In a spherical harmonic basis 178
B.6 Two-center integrals by Slater and Koster 179
B.7 References 181
C Energy conversion 183
C.I References 183
IX
Contents
D Magnetization and susceptibility 185
D.I References 187
E Units and fundamental constants 189
E.I Units 189
E.I.I Atomic Units 189
E.2 Convenient units 189
E.3 Fundamental constants 190
E.4 References 191
Erklarung 193
Publications 195
Curriculum Vitae 197
/raojcs
split the. truth
infractions. Dcnise Lovrrt.ov, 1923
List of Figures
1.1 DOS depending on the U/W ratio 16
1.2 Mott-Hubbard versus charge-transfer insulator. 17
2.1 Aerial views of storage rings 29
2.2 X-ray spectrum of a bending magnet 30
2.3 Brilliance and process of synchrotron light 31
2.4 X-ray absorption scheme for 2p to d excitations 35
2.5 Linear dichroism in Lai SsStq 15C11O4 37
3.1 Trigonal symmetry 54
4.1 Ca3Co2O6: Co-L2,3 XAS spectra 67
4.2 Ca3Co2O6: Co-L2,3 XMCD spectra, calculated for
doubly occupied di 68
4.3 Ca3Co2Oy: Co-Z/2,3 XMCD spectra, calculated for
doubly occupied do 72
4.4 Ca3Co2O(j: Energy-level diagram as function of
exchange field 72
5.1 LaCoy 5Mn0.5O3: Co-Z/2,3 XAS valence comparison 83
5.2 LaCoo sMno 5O3: Co-Z/2,3 XAS sample comparison 84
5.3 LaCoo 5MnQ 5O3: Mn-L2,3 XAS valence comparison 85
5.4 LaCoo.5Mno.5O3: Mn-L2,3 XAS sample comparison 86
5.5 LaCoo.5Mno.5O3: Co-L2,3 XMCD spectra 88
5.6 Coordinate system 90
5.7 Schematic crystal-field splitting 90
5.8 LaCoo.5Mno.5O3: Energy level diagram 92
5.9 LaCoosMno 5O3: Calculated susceptibility 94
6.1 Ca3CoRhO6/Ca3FeRhO6: Rh-L2,3 XAS 106
6.2 Ca3FeRhO6: Fe-L2,3 XAS 108
6.3 Ca3CoRhO6: Co-L2,3 XAS 110
6.4 Ca3CoRhOg: Scheme of possible orbital occupations 111
6.5 Ca3CoRhO6: Co-L2,3 XMCD 112
6.6 Ca3CoRhO6: Occupation number upon A02 113
6.7 Electron distribution of the do, 2 and d-2 orbitals 114
List of Figures
7.1 La4Ru2O10: Low-temperature structure 124
7.2 La4Ru2O10: XAS spectra at the O-K and Ru-L3,2 edge 125
7.3 La4Ru2O10: LDA density of states 127
7.4 La4Ru2O10: LSDA density of states 129
8.1 Ca2-xSrxRu04: Phase diagram 136
8.2 Ca2RuO4: Ru-L2,3 XAS 138
8.3 Ca2Ru04: Temperature dependence of Ru-L2,3 XAS 139
8.4 Ca2Ru04: Simulated Ru-L23 XAS spectra 141
8.5 Ca2RuO4: Simulated Ru-L23 XAS with and
without SOC 141
8.6 Ca1.91Sr().09RuO4-. Ru-L2,3 XAS 142
8.7 Ca2Ru04 . Magnetic susceptibility 143
8.8 Ca2Ru04: Magnetization versus applied field 144
8.9 Ca2Ru04: Energy levels depending on spin-orbit
coupling and exchange field 144
8.10 9 lowest d4 spectra in octahedral symmetry 145
8.11 Energy-level diagram depending on the tetragonal
distortion 146
8.12 Moments in dependence of the exchange field 147
A.I Real combinations of spherical-harmonics (part one) 165
A.2 Real combinations of spherical-harmonics (part two) 166
A.3 Real combinations of spherical-harmonics (part three) 167
B.I Hybridization in O/, symmetry: Used coordinate system 171
B.2 Trigonal symmetry (D3d,3m) - used coordinate system 175
xu
List of Tables
Believe nothing of what you hear, and only half of what
you sae. Proverb
List of Tables
1.1 A short history about progress in solid-state calculations 6
7.1 La4Ru2O]Q: LDA+U exchange energy and gap 128
8.1 Ca2RuO4: Hole occupation 142
E.I Fundamental constants 190
E.2 Non-SI units excepted for use with the SI 191
xin
|
| adam_txt |
Let all things be done decently and in onler.
I Corinthians
Contents
Preface i
Acknowledgement ii
Contents vii
List of Figures xi
List of Tables xiii
Abbreviations xv
Used symbols xvii
1 Introduction 1
1.1 The rich physical properties of transition-metal oxides 2
1.1.1 Theoretical methods 4
1.1.2 Experimental progress 6
1.1.3 Further reading 8
1.2 Density-functional theory (DFT) 8
1.2.1 Schrodinger equation 8
1.2.2 Hohenberg-Kohn theorem 10
1.2.3 Kohn-Sham formalism 10
1.2.4 LDA and beyond 12
1.2.5 The Hubbard model and LDA+U 14
1.2.6 The Hubbard Model 15
1.2.7 LDA+U 18
1.3 References 19
2 Principles and application of X-ray absorption spectroseopy 27
2.1 Synchrotron radiation and other X-ray sources 28
2.1.1 An historical introduction 28
2.1.2 Brilliance 31
2.2 Experimental 32
2.3 X-ray absorption and XAS sum rules 34
Contents
2.3.1 Isotropic x-ray absorption spectroscopy 34
2.3.2 x-ray linear dichroism and sum rules 36
2.3.3 Sum rules for x-ray magnetic circular dichroism 38
2.4 References 39
3 Ligand-Field Theory and Cluster Calculations 43
3.1 Crystal-field and ligand-field theory 43
3.2 The model 45
3.3 Description of dl systems 49
3.3.1 Octahedral (Oh) field 49
3.3.2 Tetragonal (Dih) symmetry 51
3.3.3 Orthorhombic (D2h) symmetry 52
3.3.4 Trigonal (£ 3d) symmetry 53
3.4 Description of dN systems 56
3.5 Configuration-interaction calculations 58
3.6 Configuration-interaction cluster calculation 59
3.7 References 61
4 Valence, spin, and orbital state of Co ions in
one-dimensional Ca3Co2O(j 65
1 References 73
5 Local electronic structure and magnetic properties of
LaMtiQ 5C00.5O3 studied by x-ray absorption and
magnetic circular dichroism spectroscopy 79
1 References 95
6 X-ray absorption and x-ray magnetic dichroism
study on Ca3CoRhO6 and Ca3FeRhO(; 103
1 Introduction 103
2 Experimental 105
3 XAS and valence state 105
4 XMCD and orbital occupation/moment 109
5 Stability of the dod,2 state 114
6 Conclusion 115
7 References 116
vin
Contents
7 Orbitally driven spin-singlet dimerization in S = 1
123
1 References 131
8 Ca2 xSrxRuO4 135
8.1 Ca2RuO4 136
8.1.1 Orbital occupation 137
8.1.2 Calculation 140
8.2 Ca191Sro91Ru04 140
8.3 The effective moment J problem 141
8.3.1 In octahedral symmetry 144
8.3.2 In tetragonal symmetry 145
8.4 Conclusion 146
8.5 References 147
9 Summary 153
10 Zusammenfassung 155
A Spherical harmonics 159
A.I Legendre polynomials 159
A.2 Spherical harmonics 160
A.3 Explicit values for spherical harmonics 161
A.4 Real combinations of spherical harmonics 163
A.5 References 164
B Hybridization 169
B.I Octahedral symmetry 170
B.2 Tetragonal and orthorhombic symmetry 172
B.3 Trigonal symmetry 175
B.4 Hexagonal symmetry 178
B.5 In a spherical harmonic basis 178
B.6 Two-center integrals by Slater and Koster 179
B.7 References 181
C Energy conversion 183
C.I References 183
IX
Contents
D Magnetization and susceptibility 185
D.I References 187
E Units and fundamental constants 189
E.I Units 189
E.I.I Atomic Units 189
E.2 'Convenient units' 189
E.3 Fundamental constants 190
E.4 References 191
Erklarung 193
Publications 195
Curriculum Vitae 197
/raojcs
split the. truth
infractions. Dcnise Lovrrt.ov, 1923
List of Figures
1.1 DOS depending on the U/W ratio 16
1.2 Mott-Hubbard versus charge-transfer insulator. 17
2.1 Aerial views of storage rings 29
2.2 X-ray spectrum of a bending magnet 30
2.3 Brilliance and process of synchrotron light 31
2.4 X-ray absorption scheme for 2p to d excitations 35
2.5 Linear dichroism in Lai SsStq 15C11O4 37
3.1 Trigonal symmetry 54
4.1 Ca3Co2O6: Co-L2,3 XAS spectra 67
4.2 Ca3Co2O6: Co-L2,3 XMCD spectra, calculated for
doubly occupied di 68
4.3 Ca3Co2Oy: Co-Z/2,3 XMCD spectra, calculated for
doubly occupied do 72
4.4 Ca3Co2O(j: Energy-level diagram as function of
exchange field 72
5.1 LaCoy 5Mn0.5O3: Co-Z/2,3 XAS valence comparison 83
5.2 LaCoo sMno 5O3: Co-Z/2,3 XAS sample comparison 84
5.3 LaCoo 5MnQ 5O3: Mn-L2,3 XAS valence comparison 85
5.4 LaCoo.5Mno.5O3: Mn-L2,3 XAS sample comparison 86
5.5 LaCoo.5Mno.5O3: Co-L2,3 XMCD spectra 88
5.6 Coordinate system 90
5.7 Schematic crystal-field splitting 90
5.8 LaCoo.5Mno.5O3: Energy level diagram 92
5.9 LaCoosMno 5O3: Calculated susceptibility 94
6.1 Ca3CoRhO6/Ca3FeRhO6: Rh-L2,3 XAS 106
6.2 Ca3FeRhO6: Fe-L2,3 XAS 108
6.3 Ca3CoRhO6: Co-L2,3 XAS 110
6.4 Ca3CoRhOg: Scheme of possible orbital occupations 111
6.5 Ca3CoRhO6: Co-L2,3 XMCD 112
6.6 Ca3CoRhO6: Occupation number upon A02 113
6.7 Electron distribution of the do, 2 and d-2 orbitals 114
List of Figures
7.1 La4Ru2O10: Low-temperature structure 124
7.2 La4Ru2O10: XAS spectra at the O-K and Ru-L3,2 edge 125
7.3 La4Ru2O10: LDA density of states 127
7.4 La4Ru2O10: LSDA density of states 129
8.1 Ca2-xSrxRu04: Phase diagram 136
8.2 Ca2RuO4: Ru-L2,3 XAS 138
8.3 Ca2Ru04: Temperature dependence of Ru-L2,3 XAS 139
8.4 Ca2Ru04: Simulated Ru-L23 XAS spectra 141
8.5 Ca2RuO4: Simulated Ru-L23 XAS with and
without SOC ' 141
8.6 Ca1.91Sr().09RuO4-. Ru-L2,3 XAS 142
8.7 Ca2Ru04'. Magnetic susceptibility 143
8.8 Ca2Ru04: Magnetization versus applied field 144
8.9 Ca2Ru04: Energy levels depending on spin-orbit
coupling and exchange field 144
8.10 9 lowest d4 spectra in octahedral symmetry 145
8.11 Energy-level diagram depending on the tetragonal
distortion 146
8.12 Moments in dependence of the exchange field 147
A.I Real combinations of spherical-harmonics (part one) 165
A.2 Real combinations of spherical-harmonics (part two) 166
A.3 Real combinations of spherical-harmonics (part three) 167
B.I Hybridization in O/, symmetry: Used coordinate system 171
B.2 Trigonal symmetry (D3d,3m) - used coordinate system 175
xu
List of Tables
Believe nothing of what you hear, and only half of what
you sae. Proverb
List of Tables
1.1 A short history about progress in solid-state calculations 6
7.1 La4Ru2O]Q: LDA+U exchange energy and gap 128
8.1 Ca2RuO4: Hole occupation 142
E.I Fundamental constants 190
E.2 Non-SI units excepted for use with the SI 191
xin |
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| index_date | 2024-07-02T22:16:44Z |
| indexdate | 2024-07-09T21:22:30Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-016776782 |
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| physical | XVIII, 196 S. Ill. |
| publishDate | 2008 |
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| spelling | Burnus, Tobias 1978- Verfasser (DE-588)133434206 aut Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy vorgelegt von Tobias Burnus 2008 XVIII, 196 S. Ill. txt rdacontent n rdamedia nc rdacarrier Zsfassung in dt. und engl. Sprache Köln, Univ., Diss., 2008 Chemistry, Inorganic Röntgenabsorptionsspektroskopie (DE-588)4178303-7 gnd rswk-swf Übergangsmetalloxide (DE-588)4186583-2 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Übergangsmetalloxide (DE-588)4186583-2 s Röntgenabsorptionsspektroskopie (DE-588)4178303-7 s DE-604 HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016776782&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Burnus, Tobias 1978- Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy Chemistry, Inorganic Röntgenabsorptionsspektroskopie (DE-588)4178303-7 gnd Übergangsmetalloxide (DE-588)4186583-2 gnd |
| subject_GND | (DE-588)4178303-7 (DE-588)4186583-2 (DE-588)4113937-9 |
| title | Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy |
| title_auth | Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy |
| title_exact_search | Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy |
| title_exact_search_txtP | Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy |
| title_full | Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy vorgelegt von Tobias Burnus |
| title_fullStr | Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy vorgelegt von Tobias Burnus |
| title_full_unstemmed | Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy vorgelegt von Tobias Burnus |
| title_short | Study of charge, spin, and orbital states in novel transition metal oxides using x-ray absorption spectroscopy |
| title_sort | study of charge spin and orbital states in novel transition metal oxides using x ray absorption spectroscopy |
| topic | Chemistry, Inorganic Röntgenabsorptionsspektroskopie (DE-588)4178303-7 gnd Übergangsmetalloxide (DE-588)4186583-2 gnd |
| topic_facet | Chemistry, Inorganic Röntgenabsorptionsspektroskopie Übergangsmetalloxide Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016776782&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT burnustobias studyofchargespinandorbitalstatesinnoveltransitionmetaloxidesusingxrayabsorptionspectroscopy |