Electronic structure of disordered alloys, surfaces and interfaces:
Saved in:
| Format: | Book |
|---|---|
| Language: | English |
| Published: |
Boston [u.a.]
Kluwer Acad. Publ.
1997
|
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | XIV, 317 S. graph. Darst. |
| ISBN: | 0792397983 |
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Record in the Search Index
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| adam_text | ELECTRONIC STRUCTURE OF DISORDERED ALLOYS, SURFACES AND INTERFACES LLJA
TUREK INSTITUTE OF PHYSICS OF MATERIALS, BRNO ACADEMY OF SCIENCES OF THE
CZECH REPUBLIC VACLAV DRCHAL, JOSEF KUDRNOVSKY INSTITUTE OF PHYSICS,
PRAGUE ACADEMY OF SCIENCES OF THE CZECH REPUBLIC AND INSTITUTE FOR
TECHNICAL ELECTROCHEMISTRY TECHNICAL UNIVERSITY OF VIENNA, AUSTRIA
MOJMFR SOB INSTITUTE OF PHYSICS OF MATERIALS, BRNO ACADEMY OF SCIENCES
OF THE CZECH REPUBLIC PETER WEINBERGER INSTITUTE FOR TECHNICAL
ELECTROCHEMISTRY TECHNICAL UNIVERSITY OF VIENNA, AUSTRIA KLUWER ACADEMIC
PUBLISHERS BOSTON/LONDON/DORDRECHT CONTENTS PREFACE X] INTRODUCTION 1
1.1 ELECTRONIC STRUCTURE OF SOLIDS 1 1.1.1 BORN-OPPENHEIMER (ADIABATIC)
APPROXIMATION 2 1.1.2 SELFCONSISTENT FIELD APPROXIMATION 5 1.1.3 DENSITY
FUNCTIONAL THEORY 7 1.1.4 LOCAL DENSITY APPROXIMATION TO THE
EXCHANGE-CORRELATION FUNCTIONAL 13 1.1.5 BEYOND THE LOCAL DENSITY
APPROXIMATION 15 1.1.6 METHODS OF ELECTRONIC STRUCTURE CALCULATIONS FOR
PERFECT SOLIDS 16 1.2 SYSTEMS WITH REDUCED SYMMETRY 18 1.3 TIGHT-BINDING
APPROXIMATION 20 1.3.1 TIGHT-BINDING HAMILTONIAN 21 1.3.2 SEMIEMPIRICAL
AND FIRST-PRINCIPLES TIGHT-BINDING CALCULATIONS 24 1.4 RESOLVENTS AND
GREEN FUNCTIONS 26 REFERENCES 31 LINEAR MUFFIN-TIN ORBITAL (LMTO) METHOD
37 2.1 SECULAR EQUATION 37 2.1.1 ATOMIC SPHERE APPROXIMATION 37 2.1.2
SINGLE-SITE PROBLEM 40 2.1.3 MUFFIN-TIN ORBITALS AND TAIL CANCELLATION
43 2.1.4 LATTICE FOURIER TRANSFORMATIONS 45 V VI ELECTRONIC STRUCTURE
2.2 VARIATIONAL PRINCIPLE 47 2.2.1 ENERGY LINEARIZATION 48 2.2.2 LINEAR
MUFFIN-TIN ORBITALS 50 2.2.3 HAMILTONIAN AND OVERLAP MATRICES 51 2.2.4
POTENTIAL PARAMETERS 54 REFERENCES 58 GREEN FUNCTION METHOD 59 3.1 GREEN
FUNCTIONS IN SOLIDS 59 3.1.1 GENERAL COMMENTS 59 3.1.2 GREEN FUNCTIONS
WITHIN ATOMIC SPHERE APPROXIMATION 62 3.1.3 GREEN FUNCTIONS IN THE LMTO
METHOD 69 3.2 TIGHT-BINDING LMTO METHOD 71 3.2.1 BASIC DEFINITIONS AND
PROPERTIES 71 3.2.2 PARTICULAR REPRESENTATIONS 74 3.2.3 AB INITIO
TIGHT-BINDING HAMILTONIANS 75 3.2.4 SCREENING TRANSFORMATIONS AND
REFERENCE POTENTIALS 78 3.3 RELATION TO THE KKR METHOD 83 3.4 GREEN
FUNCTIONS IN LAYERED SYSTEMS 90 3.4.1 PRINCIPAL LAYERS 91 3.4.2
PARTITIONING TECHNIQUE 93 3.4.3 SURFACE GREEN FUNCTIONS AND EMBEDDING
POTENTIALS 96 3.4.4 SEMIINFINITE HOMOGENEOUS SYSTEMS 99 3.4.5 GREEN
FUNCTION IN THE INTERMEDIATE REGION 100 3.4.6 CONCLUDING REMARKS 103 3.5
CALCULATION OF OBSERVABLES 105 3.5.1 CHARGE DENSITIES 106 3.5.2
DENSITIES OF STATES 107 3.5.3 BLOCH SPECTRAL FUNCTIONS 108 REFERENCES
111 COHERENT POTENTIAL APPROXIMATION (CPA) 113 4.1 CONFIGURATIONAL
AVERAGE OF GREEN FUNCTION 113 4.2 SINGLE-SITE APPROXIMATION 120 CONTENTS
VLL 4.2.1 TRANSFORMATION PROPERTIES OF THE CPA 124 4.2.2 A FEW
ADDITIONAL REMARKS 125 4.3 CALCULATION OF OBSERVABLES 128 4.4 PROPERTIES
AND LIMITATIONS OF THE CPA 131 REFERENCES 133 SELFCONSISTENCY WITHIN
ATOMIC SPHERE APPROXIMATION 137 5.1 CHARGE SELFCONSISTENCY 137 5.1.1
ONE-ELECTRON POTENTIALS 139 5.1.2 CHARGE DENSITIES 143 5.2 ELECTROSTATIC
(MADELUNG) FIELDS 145 5.2.1 CRYSTALLINE STRUCTURES 146 5.2.2 LAYERED
STRUCTURES 147 5.3 TOTAL ENERGY 150 REFERENCES 156 RELATIVISTIC THEORY
159 6.1 RELATIVISTIC TB-LMTO METHOD: NON-MAGNETIC CASE 160 6.1.1 DIRAC
EQUATION 160 6.1.2 SOLUTION FOR A SINGLE SPHERICALLY SYMMETRIC POTENTIAL
WELL 161 6.1.3 POTENTIAL PARAMETERS 165 6.1.4 RELATIVISTIC STRUCTURE
CONSTANTS 167 6.1.5 GREEN FUNCTIONS AND THE COHERENT POTENTIAL
APPROXIMATION 169 6.1.6 CHARGE SELFCONSISTENCY 170 6.1.7 SYMMETRY OF
NON-MAGNETIC SYSTEMS 172 6.1.8 SUMMARY 173 6.2 RELATIVISTIC TB-LMTO
METHOD: SPIN-POLARIZED CASE 174 6.2.1 DIRAC EQUATION IN THE PRESENCE OF
A MAGNETIC FIELD 174 6.2.2 SPIN-POLARIZED SOLUTION FOR A SINGLE
SPHERICALLY SYMMETRIC POTENTIAL WELL 175 6.2.3 POTENTIAL PARAMETERS 181
6.2.4 RELATIVISTIC STRUCTURE CONSTANTS 183 6.2.5 THE LMTO HAMILTONIAN
AND GREEN FUNCTIONS 183 VLLL ELECTRONIC STRUCTURE 6.2.6 SELFCONSISTENCY
FOR CHARGE AND SPIN DENSITIES 185 6.2.7 PROJECTED LOCAL DENSITIES OF
STATES 189 6.2.8 MAGNETIC FIELD AND SYMMETRY 190 6.2.9 SPIN-ORBIT AND
EXCHANGE SPLITTING PARAMETERS 190 6.2.10 SUMMARY 192 REFERENCES 192 7
BULK SYSTEMS, OVERLAYERS AND SURFACES 195 7.1 BULK ELEMENTAL METALS 195
7.2 BULK TRANSITION-METAL ALLOYS 197 7.2.1 LOCAL DENSITIES OF STATES AND
BLOCH SPECTRAL FUNCTIONS 197 7.2.2 BULK SEMICONDUCTOR ALLOYS 202 7.2.3
CHARGE-TRANSFER EFFECTS IN RANDOM ALLOYS: AL-LI SYSTEM 204 7.3 CLEAN
SURFACES AND OVERLAYERS 207 7.3.1 SURFACE-RELATED PROPERTIES 208 7.3.2
LAYER-RESOLVED DENSITIES OF STATES AND BLOCH SPECTRAL FUNCTIONS 210 7.4
RANDOM OVERLAYERS 216 7.5 SURFACES OF RANDOM ALLOYS 219 REFERENCES 222 8
MAGNETIC PROPERTIES 225 8.1 FERROMAGNETIC BULK ALLOYS 225 8.1.1
COMPOSITIONAL DEPENDENCE OF MAGNETIZATION 226 8.1.2 MAGNETIC MOMENTS AND
ATOMIC ORDER 230 8.1.3 EXCHANGE AND SPIN-ORBIT SPLITTING 233 8.2
MAGNETISM OF SURFACES AND INTERFACES 236 8.2.1 MAGNETISM AT TRANSITION
METAL SURFACES 236 8.2.2 MAGNETIC OVERLAYERS ON NON-MAGNETIC SUBSTRATES
239 8.2.3 INTERFACES AND GRAIN BOUNDARIES 244 8.3 DISORDERED LOCAL
MOMENTS 247 8.3.1 PARAMAGNETIC STATE OF METALS IN THE PRESENCE OF LOCAL
MOMENTS 247 IX 8.3.2 COMPLEX MAGNETIC STRUCTURES IN RANDOM ALLOYS 252
REFERENCES 254 EFFECTIVE INTERATOMIC INTERACTIONS IN ALLOYS 259 9.1
ISING MODEL FOR ALLOYS 259 9.1.1 ISING HAMILTONIAN 259 9.1.2
DETERMINATION OF PARAMETERS 261 9.1.3 DETERMINATION OF PHASE DIAGRAMS
262 9.2 GENERALIZED PERTURBATION METHOD 263 9.2.1 SINGLE-SITE
APPROXIMATION FOR CHARGE DENSITIES 263 9.2.2 EFFECTIVE ONE-ELECTRON
POTENTIAL 265 9.2.3 TOTAL ENERGY 266 9.2.4 CHARGE-TRANSFER EFFECTS 268
9.2.5 BAND TERM 268 9.2.6 DERIVATION OF THE GENERALIZED PERTURBATION
METHOD 270 9.2.7 CORE CONTRIBUTIONS 275 9.2.8 DOUBLE-COUNTING TERMS AND
NON-SPHERICAL CORRECTIONS 275 9.2.9 MADELUNG CONTRIBUTIONS 276 9.3 BULK
SYSTEMS 276 9.3.1 CASE STUDY: CU 5 ONI 5 O ALLOY 277 9.4 SURFACES 279
9.4.1 CASE STUDY: FEE (001) SURFACE OF CU 5 ONI 5 O ALLOY 281 9.5
CONCLUDING REMARKS 283 REFERENCES 284 NUMERICAL IMPLEMENTATION 287 10.1
TIGHT-BINDING STRUCTURE CONSTANTS 287 10.2 RADIAL SCHROEDINGER AND DIRAC
EQUATIONS 288 10.3 COMPLEX CONTOUR ENERGY INTEGRATION 290 10.4 ANALYTIC
CONTINUATION 292 10.5 BRILLOUIN ZONE INTEGRATION 293 10.6 SURFACE GREEN
FUNCTIONS 295 10.6.1 RECIPROCAL SPACE APPROACH 296 10.6.2 REAL SPACE
APPROACH 296 X ELECTRONIC STRUCTURE 10.7 COHERENT POTENTIAL
APPROXIMATION 299 10.8 LOCAL SPIN DENSITY APPROXIMATION 300 10.8.1
ONE-ELECTRON POTENTIALS 300 10.8.2 SELFCONSISTENCY ITERATIONS 305
REFERENCES 306 INDEX 311
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| isbn | 0792397983 |
| language | English |
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| spelling | Electronic structure of disordered alloys, surfaces and interfaces Ilja Turek ... Boston [u.a.] Kluwer Acad. Publ. 1997 XIV, 317 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Alliages ram Interfaces (sciences physiques) ram Structure électronique ram Alloys Electronic structure Interfaces (Physical sciences) Surfaces (Physics) Elektronenstruktur (DE-588)4129531-6 gnd rswk-swf Festkörper (DE-588)4016918-2 gnd rswk-swf Festkörperoberfläche (DE-588)4127823-9 gnd rswk-swf Festkörper (DE-588)4016918-2 s Elektronenstruktur (DE-588)4129531-6 s DE-604 Festkörperoberfläche (DE-588)4127823-9 s Turek, Ilja Sonstige oth GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007659232&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Electronic structure of disordered alloys, surfaces and interfaces Alliages ram Interfaces (sciences physiques) ram Structure électronique ram Alloys Electronic structure Interfaces (Physical sciences) Surfaces (Physics) Elektronenstruktur (DE-588)4129531-6 gnd Festkörper (DE-588)4016918-2 gnd Festkörperoberfläche (DE-588)4127823-9 gnd |
| subject_GND | (DE-588)4129531-6 (DE-588)4016918-2 (DE-588)4127823-9 |
| title | Electronic structure of disordered alloys, surfaces and interfaces |
| title_auth | Electronic structure of disordered alloys, surfaces and interfaces |
| title_exact_search | Electronic structure of disordered alloys, surfaces and interfaces |
| title_full | Electronic structure of disordered alloys, surfaces and interfaces Ilja Turek ... |
| title_fullStr | Electronic structure of disordered alloys, surfaces and interfaces Ilja Turek ... |
| title_full_unstemmed | Electronic structure of disordered alloys, surfaces and interfaces Ilja Turek ... |
| title_short | Electronic structure of disordered alloys, surfaces and interfaces |
| title_sort | electronic structure of disordered alloys surfaces and interfaces |
| topic | Alliages ram Interfaces (sciences physiques) ram Structure électronique ram Alloys Electronic structure Interfaces (Physical sciences) Surfaces (Physics) Elektronenstruktur (DE-588)4129531-6 gnd Festkörper (DE-588)4016918-2 gnd Festkörperoberfläche (DE-588)4127823-9 gnd |
| topic_facet | Alliages Interfaces (sciences physiques) Structure électronique Alloys Electronic structure Interfaces (Physical sciences) Surfaces (Physics) Elektronenstruktur Festkörper Festkörperoberfläche |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007659232&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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