Advanced calculations for defects in materials: electronic structure methods
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| Format: | Buch |
| Sprache: | English |
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Weinheim
Wiley-VCH
2011
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| Online-Zugang: | Inhaltstext Inhaltsverzeichnis |
| Beschreibung: | XVIII, 384 S. graph. Darst. 240 mm x 170 mm |
| ISBN: | 9783527410248 3527410244 |
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| 245 | 1 | 0 | |a Advanced calculations for defects in materials |b electronic structure methods |c ed. by Audrius Alkauskas ... |
| 264 | 1 | |a Weinheim |b Wiley-VCH |c 2011 | |
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IMAGE 1
CONTENTS
LIST OF CONTRIBUTORS XIII
1 ADVANCES IN ELECTRONIC STRUCTURE METHODS FOR DEFECTS AND IMPURITIES IN
SOLIDS 1 CHRIS C. VAN DE WALLE AND ANDERSON JANOTTI 1.1 INTRODUCTION 1
1.2 FORMALISM AND COMPUTATIONAL APPROACH 3 1.2.1 DEFECT FORMATION
ENERGIES AND CONCENTRATIONS 3 1.2.2 TRANSITION LEVELS OR IONIZATION
ENERGIES 4 1.2.3 PRACTICAL ASPECTS 5
1.3 THE DFT-LDA/GGA BAND-GAP PROBLEM AND POSSIBLE APPROACHES TO OVERCOME
IT 6 1.3.1 LDA+U FOR MATERIALS WITH SEMICORE STATES 6 1.3.2 HYBRID
FUNCTIONAL 9
1.3.3 MANY-BODY PERTURBATION THEORY IN THE GW APPROXIMATION 12 1.3.4
MODIFIED PSEUDOPOTENTIALS 12 1.4 SUMMARY 13
REFERENCES 14
2 ACCURACY OF QUANTUM MONTE CARLO METHODS FOR POINT DEFECTS IN SOLIDS 17
WILLIAM D. PARKER, JOHN W. WILKINS, AND RICHARD C. HENNIG
2.1 INTRODUCTION 17
2.2 QUANTUM MONTE CARLO METHOD 18 2.2.1 CONTROLLED APPROXIMATIONS 20
2.2.1.1 TIME STEP 20
2.2.1.2 CONFIGURATION POPULATION 20 2.2.1.3 BASIS SET 20
2.2.1.4 SIMULATION CELL 21 2.2.2 UNCONTROLLED APPROXIMATIONS 22 2.2.2.1
FIXED-NODE APPROXIMATION 22
BIBLIOGRAFISCHE INFORMATIONEN HTTP://D-NB.INFO/1009330527
DIGITALISIERT DURCH
IMAGE 2
VI CONTENTS
2.2.2.2
2.2.2.3 2.3 2.3.1 2.3.2 2.3.3 2.4 2.4.1 2.4.2 2.4.3
2.5
PSEUDOPOTENTIAL 22 PSEUDOPOTENTIAL LOCALITY 23 REVIEW OF PREVIOUS DMC
DEFECT CALCULATIONS 23 DIAMOND VACANCY 23 MGO SCHOTTKY DEFECT 25
SI INTERSTITIAL DEFECTS 25 RESULTS 25 TIME STEP 26 PSEUDOPOTENTIAL 26
FIXED-NODE APPROXIMATION 26 CONCLUSION 29 REFERENCES 29
3 ELECTRONIC PROPERTIES OF INTERFACES AND DEFECTS FROM MANY-BODY
PERTURBATION THEORY: RECENT DEVELOPMENTS AND APPLICATIONS 33 MATTEO
CIANTOMASSI, MARTIN STANKOVSKI, RIAD SHALTAF, MYRTA CRUENING, FABIEN
BRUNEVAL, PATRICK RINKE, AND CIAN-MARCO RIGNANESE 3.1 INTRODUCTION 33
3.2 MANY-BODY PERTURBATION THEORY 34 3.2.1 HEDIN'S EQUATIONS 34
3.2.2 GW APPROXIMATION 36
3.2.3 BEYOND THE GW APPROXIMATION 37 3.3 PRACTICAL IMPLEMENTATION OF
GWAND RECENT DEVELOPMENTS BEYOND 38 3.3.1 PERTURBATIVE APPROACH 38 3.3.2
QP SELF-CONSISTENT GW 40
3.3.3 PLASMON POLE MODELS VERSUS DIRECT CALCULATION OF THE FREQUENCY
INTEGRAL 41 3.3.4 THE EXTRAPOLAR METHOD 44 3.3.4.1 POLARIZABILITY WITH A
LIMITED NUMBER OF EMPTY STATES 45
3.3.4.2 SELF-ENERGY WITH A LIMITED NUMBER OF EMPTY STATES 46 3.3.5 MBPT
IN THE PAW FRAMEWORK 46 3.4 QP CORRECTIONS TO THE BOS AT INTERFACES 48
3.5 QP CORRECTIONS FOR DEFECTS 54
3.6 CONCLUSIONS AND PROSPECTS 57
REFERENCES 58
4 ACCELERATING CW CALCULATIONS WITH OPTIMAL POLARIZABILITY BASIS 61
PAOLO UMARI, XIAOFENG QIAN, NICOLA MARZARI, GEOFFREY STENUIT, LUIGI
GIACOMAZZI, AND STEFANO BARONI 4.1 INTRODUCTION 61
4.2 THE GW APPROXIMATION 62
4.3 THE METHOD: OPTIMAL POLARIZABILITY BASIS 64 4.4 IMPLEMENTATION AND
VALIDATION 68
4.4.1 BENZENE 69
IMAGE 3
CONTENTS VII
4.4.2 BULK SI 70
4.4.3 VITREOUS SILICA 70
4.5 EXAMPLE: POINT DEFECTS IN A-SI 3 N 4 72
4.5.1 MODEL GENERATION 72
4.5.2 MODEL STRUCTURE 73
4.5.3 ELECTRONIC STRUCTURE 74 4.6 CONCLUSIONS 77
REFERENCES 77
5 CALCULATION OF SEMICONDUCTOR BAND STRUCTURES AND DEFECTS BY THE
SCREENED EXCHANGE DENSITY FUNCTIONAL 79 S. J. CLARK AND JOHN ROBERTSON
5.1 INTRODUCTION 79
5.2 SCREENED EXCHANGE FUNCTIONAL 80 5.3 BULK BAND STRUCTURES AND DEFECTS
82 5.3.1 BAND STRUCTURE OF ZNO 83
5.3.2 DEFECTS OF ZNO 85
5.3.3 BAND STRUCTURE OF MGO 89 5.3.4 BAND STRUCTURES OF SNO 2 AND CDO 90
5.3.5 BAND STRUCTURE AND DEFECTS OF HFO 2 91 5.3.6 BIFEO 3 92
5.4 SUMMARY 93
REFERENCES 94
6 ACCURATE TREATMENT OF SOLIDS WITH THE HSE SCREENED HYBRID 97 THOMAS M.
HENDERSON, JOACHIM PAIER, AND GUSTAVO SCUSERIA 6.1 INTRODUCTION AND
BASICS OF DENSITY FUNCTIONAL THEORY 97 6.2 BAND GAPS 200
6.3 SCREENED EXCHANGE 103
6.4 APPLICATIONS 104
6.5 CONCLUSIONS 107
REFERENCES 108
7 DEFECT LEVELS THROUGH HYBRID DENSITY FUNCTIONAL: INSIGHTS AND
APPLICATIONS 111 AUDRIUS ALKAUSKAS, PETER BROAYIST, AND ALFREDO
PASQUARELLO 7.1 INTRODUCTION 111
7.2 COMPUTATIONAL TOOLBOX 112 7.2.1 DEFECT FORMATION ENERGIES AND CHARGE
TRANSITION LEVELS 113 7.2.2 HYBRID DENSITY FUNCTIONAL 114 7.2.2.1
INTEGRABLE DIVERGENCE 115
7.3 GENERAL RESULTS FROM HYBRID FUNCTIONAL CALCULATIONS 117 7.3.1
ALIGNMENT OF BULK BAND STRUCTURES 118 7.3.2 ALIGNMENT OF DEFECT LEVELS
120
IMAGE 4
VIII CONTENTS
7.3.3 EFFECT OF ALIGNMENT ON DEFECT FORMATION ENERGIES 122
7.3.4 "THE BAND-EDGE PROBLEM" 124 7.4 HYBRID FUNCTIONAL WITH EMPIRICALLY
ADJUSTED PARAMETERS 225 7.5 REPRESENTATIVE CASE STUDIES 229
7.5.1 SI DANGLING BOND 229
7.5.2 CHARGE STATE OF O 2 DURING SILICON OXIDATION 232 7.6 CONCLUSION
232
REFERENCES 234
8 ACCURATE CAP LEVELS AND THEIR ROLE IN THE RELIABILITY OF OTHER
CALCULATED DEFECT PROPERTIES 139 PETER DEAEK, ADAM GALI, BDLINT ARADI,
AND THOMAS FRAUENHEIM
8.1 INTRODUCTION 239
8.2 EMPIRICAL CORRECTION SCHEMES FOR THE KS LEVELS 241 8.3 THE ROLE OF
THE GAP LEVEL POSITIONS IN THE RELATIVE ENERGIES OF VARIOUS DEFECT
CONFIGURATIONS 143 8.4 CORRECTION OF THE TOTAL ENERGY BASED ON THE
CORRECTED GAP
LEVEL POSITIONS 246
8.5 ACCURATE GAP LEVELS AND TOTAL ENERGY DIFFERENCES BY SCREENED HYBRID
FUNCTIONALS 248 8.6 SUMMARY 252
REFERENCES 252
9 LDA + 17 AND HYBRID FUNCTIONAL CALCULATIONS FOR DEFECTS IN ZNO, SNO 2
AND TIO2 255 ANDERSON JANOTTI AND CHRIS G. VAN DE WALLE 9.1 INTRODUCTION
255
9.2 METHODS 256
9.2.1 ZNO 158
9.2.2 SNO 2 260
9.2.3 TIO 2 262
9.3 SUMMARY 263
REFERENCES 263
10 CRITICAL EVALUATION OF THE LDA + U APPROACH FOR BAND CAP CORRECTIONS
IN POINT DEFECT CALCULATIONS: THE OXYGEN VACANCY IN ZNO CASE STUDY 265
ADISAK BOONCHUN AND WALTER R. L LAMBRECHT 10.1 INTRODUCTION 265
10.2 LDA +U BASICS 166
10.3 LDA + U BAND STRUCTURES COMPARED TO GW 168 10.4 IMPROVED LDA + U
MODEL 170
10.5 FINITE SIZE CORRECTIONS 172
10.6 THE ALIGNMENT ISSUE 273
IMAGE 5
CONTENTS IX
10.7 RESULTS FOR NEW LDA + U 174
10.8 COMPARISON WITH OTHER RESULTS 276 10.9 DISCUSSION OF EXPERIMENTAL
RESULTS 278 10.10 CONCLUSIONS 179
REFERENCES 280
11 PREDICTING POLARONIC DEFECT STATES BY MEANS OF GENERALIZED KOOPMANS
DENSITY FUNCTIONAL CALCULATIONS 283 STEPHAN LANY 11.1 INTRODUCTION 283
11.2 THE GENERALIZED KOOPMANS CONDITION 285 11.3 ADJUSTING THE KOOPMANS
CONDITION USING PARAMETERIZED ON-SITE FUNCTIONAL 287 11.4 KOOPMANS
BEHAVIOR IN HYBRID-FUNCTIONALS: THE NITROGEN
ACCEPTOR IN ZNO 289 11.5 THE BALANCE BETWEEN LOCALIZATION AND
DELOCALIZATION 293 11.6 CONCLUSIONS 296
REFERENCES 197
12 SIO 2 IN DENSITY FUNCTIONAL THEORY AND BEYOND 202 L MARTIN-SAMOS, G.
BUSSI, A. RUINI, E. MOLINARI, AND M.J. CALDAS 12.1 INTRODUCTION 202
12.2 THE BAND GAP PROBLEM 202
12.3 WHICH GAP? 204
12.4 DEEP DEFECT STATES 207
12.5 CONCLUSIONS 209
REFERENCES 220
13 OVERCOMING BIPOLAR DOPING DIFFICULTY IN WIDE CAP SEMICONDUCTORS 223
SU-HUAI WEI AND YANFA YAN 13.1 INTRODUCTION 223
13.2 METHOD OF CALCULATION 224 13.3 SYMMETRY AND OCCUPATION OF DEFECT
LEVELS 227 13.4 ORIGINS OF DOPING DIFFICULTY AND THE DOPING LIMIT RULE
228 13.5 APPROACHES TO OVERCOME THE DOPING LIMIT 220 13.5.1 OPTIMIZATION
OF CHEMICAL POTENTIALS 220 13.5.1.1 CHEMICAL POTENTIAL OF HOST ELEMENTS
220 13.5.1.2 CHEMICAL POTENTIAL OF DOPANT SOURCES 222 13.5.2 H-ASSISTED
DOPING 223 13.5.3 SURFACTANT ENHANCED DOPING 224 13.5.4 APPROPRIATE
SELECTION OF DOPANTS 226 13.5.5 REDUCTION OF TRANSITION ENERGY LEVELS
229 13.5.6 UNIVERSAL APPROACHES THROUGH IMPURITY-BAND DOPING 232
IMAGE 6
X CONTENTS
13.6 SUMMARY 237
REFERENCES 238
14 ELECTROSTATIC INTERACTIONS BETWEEN CHARGED DEFECTS IN SUPERCELLS 242
CHRISTOPH FREYSOLDT, JOERG NEUGEBAUER, AND CHRIS G. VAN DE WALLE 14.1
INTRODUCTION 242
14.2 ELECTROSTATICS IN REAL MATERIALS 243 14.2.1 POTENTIAL-BASED
FORMULATION OF ELECTROSTATICS 245 14.2.2 DERIVATION OF THE CORRECTION
SCHEME 246 14.2.3 DIELECTRIC CONSTANTS 249 14.3 PRACTICAL EXAMPLES 250
14.3.1 GA VACANCY IN GAAS 250 14.3.2 VACANCY IN DIAMOND 252 14.4
CONCLUSIONS 254
REFERENCES 257
15 FORMATION ENERGIES OF POINT DEFECTS AT FINITE TEMPERATURES 259 BLAZEJ
GRABOWSKI, TILMANN HICKEL, AND JOERG NEUGEBAUER 15.1 . INTRODUCTION 259
15.2 METHODOLOGY 262
15.2.1 ANALYSIS OF APPROACHES TO CORRECT FOR THE SPURIOUS ELASTIC
INTERACTION IN A SUPERCELL APPROACH 262 15.2.1.1 THE VOLUME OPTIMIZED
AAPPROACH TO POINT DEFECT PROPERTIES 262 15.2.1.2 DERIVATION OF THE
CONSTANT PRESSURE AND
RESCALED VOLUME APPROACH 264 15.2.2 ELECTRONIC, QUASIHARMONIC, AND
ANHARMONIC CONTRIBUTIONS TO THE FORMATION FREE ENERGY 266 15.2.2.1 FREE
ENERGY BORN-OPPENHEIMER APPROXIMATION 266 15.2.2.2 ELECTRONIC
EXCITATIONS 269 15.2.2.3 QUASIHARMONIC ATOMIC EXCITATIONS 271 15.2.2.4
ANHARMONIC ATOMIC EXCITATIONS: THERMODYNAMIC INTEGRATION 272 15.2.2.5
ANHARMONIC ATOMIC EXCITATIONS: BEYOND THE
THERMODYNAMIC INTEGRATION 274 15.3 RESULTS: ELECTRONIC, QUASIHARMONIC,
AND ANHARMONIC EXCITATIONS IN VACANCY PROPERTIES 278 15.4 CONCLUSIONS
282
REFERENCES 282
16 ACCURATE KOHN-SHAM DFT WITH THE SPEED OF TIGHT BINDING: CURRENT
TECHNIQUES AND FUTURE DIRECTIONS IN MATERIALS MODELLING 285 PATRICK R.
BRIDDON AND MARKJ. RAYSON 16.1 INTRODUCTION 285
IMAGE 7
CONTENTS XI
16.2 THE AIMPRO KOHN-SHAM KERNEL: METHODS AND
IMPLEMENTATION 286
16.2.1 GAUSSIAN-TYPE ORBITALS 286 16.2.2 THE MATRIX BUILD 288 16.2.3 THE
ENERGY KERNEL: PARALLEL DIAGONALISATION AND ITERATIVE METHODS 288
16.2.4 FORCES AND STRUCTURAL RELAXATION 289 16.2.5 PARALLELISM 289 16.3
FUNCTIONALITY 290
16.3.1 ENERGETICS: EQUILIBRIUM AND KINETICS 290 16.3.2 HYPERFINE
COUPLINGS AND DYNAMIC REORIENTATION 292 16.3.3 D-TENSORS 292 16.3.4
VIBRATIONAL MODES AND INFRARED ABSORPTION 292 16.3.5 PIEZOSPECTROSCOPIC
AND UNIAXIAL STRESS EXPERIMENTS 292 16.3.6 ELECTRON ENERGY LOSS
SPECTROSCOPY (EELS) 292 16.4 FILTER DIAGONALISATION WITH LOCALISATION
CONSTRAINTS 292 16.4.1 PERFORMANCE 294 16.4.2 ACCURACY 296 16.5 FUTURE
RESEARCH DIRECTIONS AND PERSPECTIVES 298 16.5.1 TYPES OF CALCULATIONS
299 16.5.1.1 THOUSANDS OF ATOMS ON A DESKTOP PC 299 16.5.1.2 ONE ATOM
PER PROCESSOR 299 16.5.2 PREVAILING APPLICATION TRENDS 299 16.5.3
METHODOLOGICAL DEVELOPMENTS 300 16.6 CONCLUSIONS 302
REFERENCES 302
17 AB INITIO GREEN'S FUNCTION CALCULATION OF HYPERFINE INTERACTIONS FOR
SHALLOW DEFECTS IN SEMICONDUCTORS 305 UWE GERSTMANN 17.1 INTRODUCTION
305
17.2 FROM DFT TO HYPERFINE INTERACTIONS 306 17.2.1 DFT AND LOCAL SPIN
DENSITY APPROXIMATION 306 17.2.2 SCALAR RELATIVISTIC HYPERFINE
INTERACTIONS 308 17.3 MODELING DEFECT STRUCTURES 322 17.3.1 THE GREEN'S
FUNCTION METHOD AND DYSON'S EQUATION 322 17.3.2 THE LINEAR MUFFIN-TIN
ORBITAL (LMTO) METHOD 323 17.3.3 THE SIZE OF THE PERTURBED REGION 325
17.3.4 LATTICE RELAXATION: THE AS GA -FAMILY 327 17.4 SHALLOW DEFECTS:
EFFECTIVE MASS APPROXIMATION
(EMA) AND BEYOND 329 17.4.1 THE EMA FORMALISM 320 17.4.2 CONDUCTION
BANDS WITH SEVERAL EQUIVALENT MINIMA 322 17.4.3 EMPIRICAL
PSEUDOPOTENTIAL EXTENSIONS TO THE EMA 322
17'.4.4 AB INITIO GREEN'S FUNCTION APPROACH TO SHALLOW DONORS 324
IMAGE 8
XII CONTENTS
17.5 PHOSPHORUS DONORS IN HIGHLY STRAINED SILICON 328
17.5.1 PREDICTIONS OF EMA 329 17.5.2 AB INITIO TREATMENT VIA GREEN'S
FUNCTIONS 330 17.6 N-TYPE DOPING OF SIC WITH PHOSPHORUS 332 17.7
CONCLUSIONS 334
REFERENCES 336
18 TIME-DEPENDENT DENSITY FUNCTIONAL STUDY ON THE EXCITATION SPECTRUM OF
POINT DEFECTS IN SEMICONDUCTORS 342 ADAM GALL 18.1 INTRODUCTION 342
18.1.1 NITROGEN-VACANCY CENTER IN DIAMOND 342 18.1.2 DIVACANCY IN
SILICON CARBIDE 344 18.2 METHOD 345
18.2.1 MODEL, GEOMETRY, AND ELECTRONIC STRUCTURE 345 18.2.2
TIME-DEPENDENT DENSITY FUNCTIONAL THEORY WITH PRACTICAL APPROXIMATIONS
346 18.3 RESULTS AND DISCUSSION 351
18.3.1 NITROGEN-VACANCY CENTER IN DIAMOND 352 18.3.2 DIVACANCY IN
SILICON CARBIDE 353 18.4 SUMMARY 356
REFERENCES 356
19 WHICH ELECTRONIC STRUCTURE METHOD FOR THE STUDY OF DEFECTS: A
COMMENTARY 359 WALTER R. L LAMBRECHT
19.1 INTRODUCTION: A HISTORIC PERSPECTIVE 359 19.2 THEMES OF THE
WORKSHOP 362
19.2.1 PERIODIC BOUNDARY ARTIFACTS 362 19.2.2 BAND GAP CORRECTIONS 367
19.2.3 SELF-INTERACTION ERRORS 370 19.2.4 BEYOND DFT 372
19.3 CONCLUSIONS 373
REFERENCES 375
INDEX 381 |
| any_adam_object | 1 |
| author2 | Alkauskas, Audrius |
| author2_role | edt |
| author2_variant | a a aa |
| author_facet | Alkauskas, Audrius |
| building | Verbundindex |
| bvnumber | BV037438197 |
| classification_rvk | UP 2100 |
| ctrlnum | (OCoLC)724797734 (DE-599)DNB1009330527 |
| dewey-full | 530.41101 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 530 - Physics |
| dewey-raw | 530.41101 |
| dewey-search | 530.41101 |
| dewey-sort | 3530.41101 |
| dewey-tens | 530 - Physics |
| discipline | Physik |
| format | Book |
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| genre | (DE-588)4143413-4 Aufsatzsammlung gnd-content |
| genre_facet | Aufsatzsammlung |
| id | DE-604.BV037438197 |
| illustrated | Illustrated |
| indexdate | 2024-07-20T11:10:13Z |
| institution | BVB |
| isbn | 9783527410248 3527410244 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-022590181 |
| oclc_num | 724797734 |
| open_access_boolean | |
| owner | DE-11 DE-703 DE-29T |
| owner_facet | DE-11 DE-703 DE-29T |
| physical | XVIII, 384 S. graph. Darst. 240 mm x 170 mm |
| publishDate | 2011 |
| publishDateSearch | 2011 |
| publishDateSort | 2011 |
| publisher | Wiley-VCH |
| record_format | marc |
| spelling | Advanced calculations for defects in materials electronic structure methods ed. by Audrius Alkauskas ... Weinheim Wiley-VCH 2011 XVIII, 384 S. graph. Darst. 240 mm x 170 mm txt rdacontent n rdamedia nc rdacarrier Bandstrukturberechnung (DE-588)4198877-2 gnd rswk-swf Gitterbaufehler (DE-588)4125030-8 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Gitterbaufehler (DE-588)4125030-8 s Bandstrukturberechnung (DE-588)4198877-2 s DE-604 Alkauskas, Audrius edt X:MVB text/html http://deposit.dnb.de/cgi-bin/dokserv?id=3646507&prov=M&dok%5Fvar=1&dok%5Fext=htm Inhaltstext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=022590181&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Advanced calculations for defects in materials electronic structure methods Bandstrukturberechnung (DE-588)4198877-2 gnd Gitterbaufehler (DE-588)4125030-8 gnd |
| subject_GND | (DE-588)4198877-2 (DE-588)4125030-8 (DE-588)4143413-4 |
| title | Advanced calculations for defects in materials electronic structure methods |
| title_auth | Advanced calculations for defects in materials electronic structure methods |
| title_exact_search | Advanced calculations for defects in materials electronic structure methods |
| title_full | Advanced calculations for defects in materials electronic structure methods ed. by Audrius Alkauskas ... |
| title_fullStr | Advanced calculations for defects in materials electronic structure methods ed. by Audrius Alkauskas ... |
| title_full_unstemmed | Advanced calculations for defects in materials electronic structure methods ed. by Audrius Alkauskas ... |
| title_short | Advanced calculations for defects in materials |
| title_sort | advanced calculations for defects in materials electronic structure methods |
| title_sub | electronic structure methods |
| topic | Bandstrukturberechnung (DE-588)4198877-2 gnd Gitterbaufehler (DE-588)4125030-8 gnd |
| topic_facet | Bandstrukturberechnung Gitterbaufehler Aufsatzsammlung |
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