Hartree-Fock-Slater method for materials science the DV-X Alpha method for design and characterization of materials ; with 33 tables
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| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Berlin <<[u.a.]>>
Springer
2006
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| Schriftenreihe: | Springer series in materials science
84 |
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| 020 | |a 9783540245087 |9 978-3-540-24508-7 | ||
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| 245 | 1 | 0 | |a Hartree-Fock-Slater method for materials science |b the DV-X Alpha method for design and characterization of materials ; with 33 tables |c H. Adachi ... (eds.) |
| 264 | 1 | |a Berlin <<[u.a.]>> |b Springer |c 2006 | |
| 300 | |a XVI, 240 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a Springer series in materials science |v 84 | |
| 700 | 1 | |a Adachi, Hirohiko |0 (DE-588)130636037 |4 edt | |
| 830 | 0 | |a Springer series in materials science |v 84 |w (DE-604)BV000683335 |9 84 | |
| 856 | 4 | 2 | |m GBV Datenaustausch |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=018582132&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 943 | 1 | |a oai:aleph.bib-bvb.de:BVB01-018582132 | |
Datensatz im Suchindex
| _version_ | 1819644567159308288 |
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| adam_text | H. ADACHI * T. MUKOYAMA * J. KAWAI (EDS.) HARTREE-FOCK-SLATERMETHOD FOR
MATERIALS SCIENCE THE DV-XA METHOD FOR DESIGN AND CHARACTERIZATION OF
MATERIALS WITH 132 FIGURES AND 33 TABLES 4U SPRIN GER CONTENTS PART I
FUNDAMENTAL 1 DV-XA METHOD AND MOLECULAR STRUCTURE H. ADACHI 3 1.1
MOLECULAR ORBITAL THEORY 3 1.2 DISCRETE VARIATIONAL (DV) XA MOLECULAR
ORBITAL METHOD 5 1.3 MOLECULAR ORBITAL CALCULATION OF H 2 10 1.4
COVALENCY AND IONICITY 13 1.5 DV-XA MOLECULAR ORBITAL CALCULATION FOR CO
MOLECULE 15 REFERENCES 20 PART II MATERIALS SCIENCE 2 ALLOY DESIGN BASED
ON THE DV-XA CLUSTER METHOD M. MORINAGA, Y. MURATA, H. YUKAWA 23 2.1
INTRODUCTION 23 2.2 DV-XA MOLECULAR ORBITAL METHOD 24 2.3 ALLOYING
PARAMETERS 25 2.3.1 D-ORBITAL ENERGY LEVEL, MD 25 2.3.2 BOND ORDER, BO
26 2.3.3 AVERAGE PARAMETER VALUES FOR TYPICAL ALLOYS 27 2.4 ESTIMATION
OF ALLOY PROPERTIES USING ALLOYING PARAMETERS 29 2.4.1 NICKEL ALLOYS 29
NEW PHACOMP METHOD 30 ALLOYING VECTOR 30 TARGET REGION FOR ALLOY DESIGN
32 ALLOY MODIFICATION USING THE BO-MD DIAGRAM 32 X CONTENTS 2.4.2
HIGH-CR FERRITIC STEELS 33 ALLOYING VECTOR 33 OE FERRITE FORMATION 34
EVOLUTION OF FERRITIC STEELS 34 2.5 DESIGN OF STRUCTURAL ALLOYS 36 2.5.1
NICKEL-BASED SINGLE-CRYSTAL SUPERALLOYS 36 2.5.2 HIGH-CR FERRITIC STEELS
36 2.6 CRYSTAL STRUCTURE MAPS FOR INTERMETALLIC COMPOUNDS 37 2.7
HYDROGEN STORAGE ALLOYS 37 2.7.1 METAL-HYDROGEN INTERACTION 38 2.7.2
ROLES OF HYDRIDE-FORMING AND NON-FORMING ELEMENTS .... 40 2.7.3 CRITERIA
FOR ALLOY DESIGN 41 ALLOY CLUSTER SUITABLE FOR HYDROGEN STORAGE 41 ALLOY
COMPOSITIONS 42 MG-BASED ALLOYS 43 2.8 PROTON-CONDUCTING PEROVSKITE-TYPE
OXIDES 44 2.9 CONCLUSION 46 REFERENCES 46 3 CHEMICAL BONDING AROUND
LATTICE IMPERFECTIONS IN 3D-TRANSITION METAL COMPOUNDS M. MIZUNO 49 3.1
INTRODUCTION 49 3.2 COMPUTATIONAL METHOD 50 3.3 EFFECT OF SOLUTE ATOMS
ON THE CHEMICAL BONDING OF FESC 51 3.3.1 CRYSTAL STRUCTURE AND CLUSTER
MODELS FOR FE 3 C WITH SOLUTE ATOMS 51 3.3.2 PURE FE 3 C 54 3.3.3 FE 3 C
WITH SOLUTE ATOMS 55 3.3.4 EFFECT OF SOLUTE ATOMS ON FE 3 C 57 3.3.5
EFFECT OF SOLUTE ATOMS IN OTHER TRANSITION METAL CARBIDES 60 3.4
CHEMICAL BONDING AT THE FE/TIX (X = C, N, OR O) INTERFACES 65 3.4.1
MODEL CLUSTERS FOR THE FE/TIX INTERFACES 66 3.4.2 1 BULK TIC, TIN, AND
TIO 68 3.4.3 PREFERRED POSITION OF FE ATOMS AT THE FE/TIC INTERFACE ...
70 3.4.4 ANALYSIS OF THE CHEMICAL BONDING AT THE FE/TIC, FE/TIN, AND
FE/TIO INTERFACES 72 3.4.5 OTHER INTERFACES 76 3.5 CONCLUSIONS 81
REFERENCES 82 4 CERAMICS T. KAMIYA, N. OHASHI, J. TANAKA 85 4.1 GENERAL
INTRODUCTION 85 CONTENTS XI 4.2 CHARACTERIZATION OF CERAMICS WITH THE
ASSISTANCE OF DV-XA CALCULATIONS 87 4.2.1 ASSIGNMENTS FOR ELECTRON
SPECTROSCOPY 88 INTRODUCTION 88 CALCULATION 91 RESULTS 92 REMARKS 92
4.2.2 PREDICTION OF ATOMIC ARRANGEMENTS 93 INTRODUCTION 93 4.2.3 THEORY
AND CALCULATION 94 4.3 RESULTS 96 REMARKS 97 4.3.1 ASSIGNMENTS FOR THE
ESR SPECTRA USING ELECTRON DENSITY CALCULATIONS BY DV-XA 98 INTRODUCTION
98 THEORY AND CALCULATION 98 4.3.2 RESULTS 100 4.4 PROPERTY AND
STRUCTURE PREDICTIONS FOR CERAMICS USING DV-XA. . . 102 4.4.1
CALCULATION OF STRUCTURAL AND DIELECTRIC PROPERTIES OF INORGANIC
CRYSTALS USING DV-XA BASIS FUNCTIONS 103 INTRODUCTION 103 CALCULATION
104 RESULTS 105 4.4.2 TIGHT-BINDING APPROACH USING THE DV-XA METHOD 106
INTRODUCTION 106 CALCULATION 107 4.4.3 RESULTS 108 4.4.4 INDIRECT
PREDICTION OF THE PIEZOELECTRIC PROPERTY CHANGE OF PB(ZR,TI)0 3 INDUCED
BY THE ADDITION OF IMPURITIES 112 INTRODUCTION 112 CALCULATION 113
RESULTS 114 4.5 REMARKS 118 REFERENCES 118 5 MAGNETIC PROPERTIES K.
FUKUSHIMA 121 5.1 INTRODUCTION 121 5.2 COMPUTATIONAL METHOD AND MODELS
123 5.3 RESULTS AND DISCUSSION 125 5.4 CONCLUSIONS 127 REFERENCES 127
XII CONTENTS 6 OPTICAL MATERIALS K. OGASAWARA, H. ADACHI 129 6.1
INTRODUCTION 129 6.1.1 OPTICAL MATERIALS BASED ON TRANSITION-METAL IONS
129 6.1.2 LIGAND-FIELD THEORY 131 6.1.3 FIRST-PRINCIPLE CALCULATION OF
MULTIPLETS 132 6.1.4 DV-ME METHOD 133 6.2 DV-ME METHOD 133 6.2.1
CONFIGURATION INTERACTION 133 6.2.2 CDC APPROACH 135 6.2.3 CORRELATION
CORRECTION 136 6.2.4 TRANSITION PROBABILITY 137 6.3 CALCULATION OF THE
ABSORPTION SPECTRUM OF RUBY 138 6.3.1 MODEL CLUSTER 138 6.3.2
ONE-ELECTRON ENERGY LEVEL 138 6.3.3 MULTIPLET ENERGY LEVEL 138 6.3.4
ABSORPTION SPECTRA 139 6.4 CALCULATION OF THE ABSORPTION SPECTRUM OF CO
2+ :ZNS 141 6.4.1 MODEL CLUSTER 141 6.4.2 ONE-ELECTRON ENERGY LEVEL 141
6.4.3 MULTIPLET ENERGY LEVEL 141 6.4.4 ABSORPTION SPECTRUM 142 6.5
SUMMARY 143 REFERENCES 144 7 HEAVY ELEMENTS T. ISHII, M. YAMASHITA, R.
SEKINE, T. ENOKI 147 7.1 INTRODUCTION 147 7.2 METHOD OF CALCULATION 148
7.3 RESULTS AND DISCUSSION 150 REFERENCES 159 PART III SPECTROSCOPY 8
RADIATIVE TRANSITIONS T. MUKOYAMA 163 8.1 INTRODUCTION 163 8.2
TRANSITION PROBABILITY 165 8.3 DIPOLE MATRIX ELEMENT 168 8.4 MOLECULAR
X-RAY EMISSION 171 8.5 TEST FOR X-RAY EMISSION RATES 173 8.5.1 VALIDITY
OF THE DV INTEGRATION METHOD 173 8.5.2 ELECTRONIC RELAXATION EFFECT 174
8.5.3 CONTRIBUTIONS FROM INTERATOMIC TRANSITIONS 177 CONTENTS XIII 8.6
CHEMICAL EFFECT OF THE KSS/KA RATIOS FOR 3D ELEMENTS 178 8.7 RELATION
BETWEEN KSS/KA RATIOS AND THE NUMBER OF 3D ELECTRONS 182 8.8 SUMMARY 186
REFERENCES 187 9 RESPONSE TO THE CREATION OF A CORE HOLE IN
TRANSITION-METAL COMPOUNDS J. KAWAI 189 9.1 CORE-HOLE SPECTROSCOPIC
TECHNIQUES 189 9.2 IONIC CHEMICAL BOND AS A PERTURBATION OF ATOMIC
STRUCTURE 194 9.3 COVALENT BOND FORMATION DUE TO A CORE HOLE 196 9.4
CHARGE TRANSFER DUE TO A CORE HOLE 197 9.5 CALCULATION DETAILS 198 9.5.1
CLUSTER SIZE 198 9.5.2 DIFFERENCE BETWEEN LS| _1 AND LAF -1 HOLE STATES
199 9.5.3 DIFFERENCE BETWEEN LS 1 AND 2P~ L HOLE STATES 200 9.5.4
EFFECT OF BOND LENGTH DIFFERENCE 200 9.6 CHARGE-TRANSFER EFFECT 201 9.7
CONCLUDING REMARKS 204 REFERENCES 205 10 DETERMINING ELECTRONIC
STRUCTURE FROM AUGER SPECTRA IN THE CLUSTER APPROXIMATION L. KOEVER 209
10.1 INTRODUCTION 209 10.2 EFFECTS OF THE ATOMIC ENVIRONMENT OF AUGER
SPECTRA EXCITED FROM SOLIDS 210 10.3 X-RAY EXCITED AUGER SPECTROSCOPY
FOR STUDYING CHEMICAL AND SOLID STATE EFFECTS ON AUGER SPECTRA 211 10.4
LOCAL CHARGES IN BINARY ALLOYS 211 10.4.1 EXPERIMENTAL 213 10.4.2 CHARGE
TRANSFER IN CUPD ALLOYS 213 10.4.3 CHARGE TRANSFER IN A13NI AND ALNI 3
ALLOYS 214 10.5 GENERALIZED ELECTROSTATIC MODEL FOR INTERPRETING AUGER
PARAMETER SHIFTS AND FINAL STATE RELAXATION/POLARIZATION 217 10.6
INTERPRETATION OF K-AUGER SATELLITE STRUCTURES IN 3RF METALS AND IN
FLUORIDES, USING THE MO CLUSTER APPROACH . . 219 10.6.1 KLL AUGER
SPECTRA OF METALLIC CU AND NI: CALCULATION OF THE SATELLITE MAIN LINE
ENERGY SEPARATION USING THE DV-XA CLUSTER MOLECULAR ORBITAL MODEL 219
10.6.2 F KLL SPECTRA IN FLUORIDES: DETERMINATION OF THE RESONANCE ENERGY
AND MULTIPLET STRUCTURE USING DV-XA CLUSTER MOLECULAR ORBITAL
CALCULATIONS 222 10.7 INFORMATION ON LOCAL ELECTRONIC STRUCTURE AND
CORRELATION FROM CORE-VALENCE AUGER LINESHAPES 226 XIV CONTENTS 10.7.1
LOCAL ELECTRONIC STRUCTURES IN PHOSPHORUS OXYANIONS .... 227 10.7.2
CORE-VALENCE AT-AUGER SPECTRA OF METALLIC AI 227 10.7.3 LOCAL ELECTRONIC
STRUCTURE IN AL-NI ALLOYS 230 10.8 SUMMARY 234 REFERENCES 234 INDEX 237
|
| any_adam_object | 1 |
| author2 | Adachi, Hirohiko |
| author2_role | edt |
| author2_variant | h a ha |
| author_GND | (DE-588)130636037 |
| author_facet | Adachi, Hirohiko |
| building | Verbundindex |
| bvnumber | BV024609306 |
| classification_rvk | UQ 1100 ZM 3450 |
| ctrlnum | (OCoLC)254289993 (DE-599)BVBBV024609306 |
| dewey-full | 530.41 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 530 - Physics |
| dewey-raw | 530.41 |
| dewey-search | 530.41 |
| dewey-sort | 3530.41 |
| dewey-tens | 530 - Physics |
| discipline | Physik Werkstoffwissenschaften / Fertigungstechnik |
| format | Book |
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| id | DE-604.BV024609306 |
| illustrated | Illustrated |
| indexdate | 2024-12-23T22:40:39Z |
| institution | BVB |
| isbn | 3540245081 9783540245087 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-018582132 |
| oclc_num | 254289993 |
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| owner_facet | DE-83 DE-11 |
| physical | XVI, 240 S. Ill., graph. Darst. |
| publishDate | 2006 |
| publishDateSearch | 2006 |
| publishDateSort | 2006 |
| publisher | Springer |
| record_format | marc |
| series | Springer series in materials science |
| series2 | Springer series in materials science |
| spellingShingle | Hartree-Fock-Slater method for materials science the DV-X Alpha method for design and characterization of materials ; with 33 tables Springer series in materials science |
| title | Hartree-Fock-Slater method for materials science the DV-X Alpha method for design and characterization of materials ; with 33 tables |
| title_auth | Hartree-Fock-Slater method for materials science the DV-X Alpha method for design and characterization of materials ; with 33 tables |
| title_exact_search | Hartree-Fock-Slater method for materials science the DV-X Alpha method for design and characterization of materials ; with 33 tables |
| title_full | Hartree-Fock-Slater method for materials science the DV-X Alpha method for design and characterization of materials ; with 33 tables H. Adachi ... (eds.) |
| title_fullStr | Hartree-Fock-Slater method for materials science the DV-X Alpha method for design and characterization of materials ; with 33 tables H. Adachi ... (eds.) |
| title_full_unstemmed | Hartree-Fock-Slater method for materials science the DV-X Alpha method for design and characterization of materials ; with 33 tables H. Adachi ... (eds.) |
| title_short | Hartree-Fock-Slater method for materials science |
| title_sort | hartree fock slater method for materials science the dv x alpha method for design and characterization of materials with 33 tables |
| title_sub | the DV-X Alpha method for design and characterization of materials ; with 33 tables |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=018582132&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV000683335 |
| work_keys_str_mv | AT adachihirohiko hartreefockslatermethodformaterialssciencethedvxalphamethodfordesignandcharacterizationofmaterialswith33tables |