Quantum chemistry of solids: LCAO treatment of crystals and nanostructures
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| Format: | Book |
| Language: | English |
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Berlin ; Heidelberg
Springer
[2012]
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| Edition: | second edition |
| Series: | Springer series in solid-state sciences
153 |
| Subjects: | |
| Online Access: | Inhaltstext Inhaltsverzeichnis |
| Item Description: | Enthält Literaturverzeichnis Seite 701 - 728 und Index |
| Physical Description: | XVIII, 734 Seiten Illustrationen, Diagramme 235 mm x 155 mm |
| ISBN: | 3642303552 9783642303555 9783642430411 |
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| 100 | 1 | |a Ėvarestov, R. A. |d 1937- |e Verfasser |0 (DE-588)113340788 |4 aut | |
| 245 | 1 | 0 | |a Quantum chemistry of solids |b LCAO treatment of crystals and nanostructures |c Robert A. Evarestov |
| 250 | |a second edition | ||
| 264 | 1 | |a Berlin ; Heidelberg |b Springer |c [2012] | |
| 264 | 4 | |c © 2012 | |
| 300 | |a XVIII, 734 Seiten |b Illustrationen, Diagramme |c 235 mm x 155 mm | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a Springer series in solid-state sciences |v 153 | |
| 500 | |a Enthält Literaturverzeichnis Seite 701 - 728 und Index | ||
| 650 | 4 | |a Physics | |
| 650 | 4 | |a Chemistry, Physical organic | |
| 650 | 4 | |a Crystallography | |
| 650 | 4 | |a Solid State Physics | |
| 650 | 4 | |a Nanoscale Science and Technology | |
| 650 | 4 | |a Physical Chemistry | |
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IMAGE 1
CONTENTS
PART I THEORY
1 INTRODUCTION 3
2 SPACE GROUPS AND CRYSTALLINE STRUCTURES 7
2.1 TRANSLATION AND POINT SYMMETRY O F CRYSTALS 7
2.1.1 SYMMETRY O F MOLECULES AND CRYSTALS: SIMILARITIES AND DIFFERENCES
7
2.1.2 TRANSLATION SYMMETRY OF CRYSTALS. POINT SYMMETRY OF BRAVAIS
LATTICES. CRYSTAL CLASS 11
2.2 SPACE GROUPS 17
2.2.1 SPACE GROUPS O F BRAVAIS LATTICES. SYMMORPHIC AND NONSYMMORPIC
SPACE GROUPS 17
2.2.2 THREE-PERIODIC SPACE GROUPS 19
2.2.3 SITE SYMMETRY IN CRYSTALS. WYCKOFF POSITIONS 23
2.3 CRYSTALLINE STRUCTURES 27
2.3.1 CRYSTAL-STRUCTURE TYPES: STRUCTURE INFORMATION FOR COMPUTER CODES
27
2.3.2 CUBIC STRUCTURES: DIAMOND, ROCK SALT, FLUORITE, ZINCBLENDE, CESIUM
CHLORIDE, AND CUBIC PEROVSKITE 30
2.3.3 TETRAGONAL STRUCTURES: RUTILE, ANATASE, AND LA2CU04 35 2.3.4
ORTHORHOMBIC STRUCTURES: LAMN03 AND YBA2CU3C 7 39 2.3.5 HEXAGONAL AND
TRIGONAL STRUCTURES: GRAPHITE, WURTZITE, CORUNDUM, AND SCMNC 3 42
3 SYMMETRY AND LOCALIZATION OF CRYSTALLINE ORBITALS 47
3.1 TRANSLATION AND SPACE SYMMETRY OF CRYSTALLINE ORBITALS: BLOCH
FUNCTIONS 47
3.1.1 SYMMETRY O F MOLECULAR AND CRYSTALLINE ORBITALS 47
3.1.2 IRREDUCIBLE REPRESENTATIONS OF TRANSLATION GROUP: BRILLOUIN ZONE
51
XI
HTTP://D-NB.INFO/1021740632
IMAGE 2
X I I C O N T E N T S
3.1.3 STARS OF WAVE VECTORS. LITTLE GROUPS. FULL
REPRESENTATIONS O F SPACE GROUPS 59
3.1.4 SMALL REPRESENTATIONS O F A LITTLE GROUP: PROJECTIVE
REPRESENTATIONS O F POINT GROUPS 62
3.2 SITE SYMMETRY AND INDUCED REPRESENTATIONS O F SPACE GROUPS 67 3.2.1
INDUCED REPRESENTATIONS O F POINT GROUPS: LOCALIZED MOLECULAR ORBITALS
67
3.2.2 INDUCED REPRESENTATIONS O F SPACE GROUPS IN Q -BASIS : 72
3.2.3 INDUCED REPRESENTATIONS O F SPACE GROUPS IN K -BASIS: BAND
REPRESENTATIONS 7 4
3.2.4 SIMPLE AND COMPOSITE INDUCED REPRESENTATIONS 77
3.2.5 SIMPLE INDUCED REPRESENTATIONS FOR CUBIC SPACE GROUPS O X H , 0 |
, AND 0 J H 8 0
3.2.6 SYMMETRY O F ATOMIC AND CRYSTALLINE ORBITALS IN MGO, SI, AND
SRZR03 CRYSTALS 85
3.3 SYMMETRY O F LOCALIZED CRYSTALLINE ORBITALS. WANNIER FUNCTIONS 89
3.3.1 SYMMETRY O F LOCALIZED ORBITALS AND BAND REPRESENTATIONS O F SPACE
GROUPS 89
3.3.2 LOCALIZATION CRITERIA IN WANNIER-FUNCTION GENERATION 93
3.3.3 LOCALIZED ORBITALS FOR VALENCE BANDS: LCAO APPROXIMATION 97
3.3.4 VARIATIONAL METHOD O F LOCALIZED WANNIERFUNCTION GENERATION ON THE
BASE OF BLOCH FUNCTIONS 99
4 HARTREE-FOCK LCAO METHOD FOR PERIODIC SYSTEMS 109
4.1 ONE-ELECTRON APPROXIMATION FOR CRYSTALS 110
4.1.1 ONE-ELECTRON AND ONE-DETERMINANT APPROXIMATIONS FOR MOLECULES AND
CRYSTALS 110
4.1.2 SYMMETRY O F THE ONE-ELECTRON APPROXIMATION HAMILTONIAN 115
4.1.3 RESTRICTED AND UNRESTRICTED HARTREE-FOCK LCAO METHODS FOR
MOLECULES 117
4.1.4 SPECIFIC FEATURES O F THE HARTREE-FOCK METHOD FOR A CYCLIC MODEL O
F A CRYSTAL 123
4.1.5 RESTRICTED HARTREE-FOCK LCAO METHOD FOR CRYSTALS 125 4.1.6
UNRESTRICTED AND RESTRICTED OPEN-SHELL HARTREE-FOCK METHODS FOR CRYSTALS
129
4.2 SPECIAL POINTS O F BRILLOUIN ZONE 131
4.2.1 SUPERCELLS O F THREE-DIMENSIONAL BRAVAIS LATTICES 131 4.2.2
SPECIAL POINTS O F BRILLOUIN-ZONE GENERATING 133
IMAGE 3
CONTENTS X I I I
4.2.3 MODIFICATION O F THE MONKHORST-PACK
SPECIAL-POINTS MESHES 137
4.3 DENSITY MATRIX O F CRYSTALS IN THE HARTREE-FOCK METHOD 140
4.3.1 PROPERTIES O F THE ONE-ELECTRON DENSITY MATRIX O F A CRYSTAL 140
4.3.2 THE ONE-ELECTRON DENSITY MATRIX O F THE CRYSTAL IN THE LCAO
APPROXIMATION 145
4.3.3 INTERPOLATION PROCEDURE FOR CONSTRUCTING AN APPROXIMATE DENSITY
MATRIX FOR PERIODIC SYSTEMS . 149
5 ELECTRON CORRELATIONS IN MOLECULES AND CRYSTALS 157
5.1 ELECTRON CORRELATIONS IN MOLECULES: POST-HARTREE-FOCK METHODS 157
5.1.1 WHAT IS THE ELECTRON CORRELATION? 157
5.1.2 CONFIGURATION INTERACTION AND MULTICONFIGURATION SELF-CONSISTENT
FIELD METHODS 161 5.1.3 COUPLED-CLUSTER METHODS 165
5.1.4 MANY-ELECTRON PERTURBATION THEORY 167
5.1.5 LOCAL ELECTRON CORRELATION METHODS 170
5.2 INCREMENTAL SCHEME FOR LOCAL CORRELATION IN PERIODIC SYSTEMS 176
5.2.1 WEAK AND STRONG ELECTRON CORRELATION 176
5.2.2 METHOD O F INCREMENTS: GROUND STATE 179
5.2.3 METHOD O F INCREMENTS: VALENCE-BAND STRUCTURE AND BANDGAP 183
5.3 ATOMIC ORBITAL LAPLACE-TRANSFORMED MP2 THEORY FOR PERIODIC SYSTEMS
188
5.3.1 LAPLACE MP2 FOR PERIODIC SYSTEMS: UNIT-CELL CORRELATION ENERGY 188
5.3.2 LAPLACE MP2 FOR PERIODIC SYSTEMS: BANDGAP 191
5.4 LOCAL MP2 ELECTRON CORRELATION METHOD FOR NONCONDUCTING CRYSTALS 194
5.4.1 LOCAL MP2 EQUATIONS FOR PERIODIC SYSTEMS 194
5.4.2 FITTED WANNIER FUNCTIONS FOR PERIODIC LOCAL CORRELATION METHODS
199
5.4.3 SYMMETRY EXPLOITATION IN LOCAL MP2 METHOD FOR PERIODIC SYSTEMS 204
6 SEMIEMPIRICAL LCAO METHODS FOR MOLECULES AND PERIODIC SYSTEMS 207
6.1 EXTENDED HIICKEL AND MULLIKEN-RTIDENBERG APPROXIMATIONS 208 6.1.1
NONSELF-CONSISTENT EXTENDED HUCKEL-TIGHT- BINDING METHOD 208
6.1.2 ITERATIVE MULLIKEN-RTIDENBERG METHOD FOR CRYSTALS 214
IMAGE 4
X I V C O N T E N T S
6.2 ZERO DIFFERENTIAL OVERLAP APPROXIMATIONS
FOR MOLECULES AND CRYSTALS 219
6.2.1 ZERO DIFFERENTIAL OVERLAP APPROXIMATIONS FOR MOLECULES 219
6.2.2 COMPLETE AND INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP FOR
CRYSTALS 225
6.3 ZERO DIFFERENTIAL OVERLAP APPROXIMATION IN CYCLIC-CLUSTER MODEL 228
6.3.1 SYMMETRY OF CYCLIC-CLUSTER MODEL O F PERFECT CRYSTAL 228
6.3.2 SEMIEMPIRICAL LCAO METHODS IN CYCLIC-CLUSTER MODEL 233
6.3.3 IMPLEMENTATION OF THE CYCLIC-CLUSTER MODEL IN MSINDO AND
HARTREE-FOCK LCAO METHODS 239
7 KOHN-SHAM LCAO METHOD FOR PERIODIC SYSTEMS 25 1
7.1 FOUNDATIONS O F THE DENSITY-FUNCTIONAL THEORY 252
7.1.1 THE BASIC FORMULATION O F THE DENSITY- FUNCTIONAL THEORY 252
7.1.2 THE KOHN-SHAM SINGLE-PARTICLE EQUATIONS 255
7.1.3 EXCHANGE AND CORRELATION FUNCTIONALS IN THE LOCAL-DENSITY
APPROXIMATION 259
7.1.4 BEYOND THE LOCAL-DENSITY APPROXIMATION 262
7.1.5 THE PAIR DENSITY: ORBITAL-DEPENDENT EXCHANGE-CORRELATION
FUNCTIONALS 266
7.2 DENSITY-FUNCTIONAL LCAO METHODS FOR SOLIDS 272
7.2.1 IMPLEMENTATION O F KOHN-SHAM LCAO METHOD IN CRYSTAL CALCULATIONS
272
7.2.2 LINEAR-SCALING DFT LCAO METHODS FOR SOLIDS 276
7.2.3 HEYD-SCUSERIA-ERNZERHOF SCREENED COULOMB HYBRID FUNCTIONAL 283
7.2.4 ARE MOLECULAR EXCHANGE-CORRELATION FUNCTIONALS TRANSFERABLE TO
CRYSTALS? 287
7.2.5 DENSITY-FUNCTIONAL METHODS FOR STRONGLY CORRELATED SYSTEMS:
SIC-DFT AND D F T + U APPROACHES 294
PART II APPLICATIONS
8 BASIS SETS AND PSEUDOPOTENTIALS IN PERIODIC LCAO CALCULATIONS 305 8.1
BASIS SETS IN THE ELECTRON-STRUCTURE CALCULATIONS O F CRYSTALS 305 8.1.1
PLANE WAVES AND ATOMIC-LIKE BASIS SETS: SLATER-TYPE FUNCTIONS 305
8.1.2 MOLECULAR BASIS SETS O F GAUSSIAN-TYPE FUNCTIONS 310
IMAGE 5
CONTENTS X V
8.1.3 MOLECULAR BASIS-SET ADAPTATION FOR PERIODIC
SYSTEMS 316
8.2 NONRELATIVISTIC EFFECTIVE CORE POTENTIALS AND VALENCE BASIS SETS 324
8.2.1 EFFECTIVE CORE POTENTIALS: THEORETICAL GROUNDS 324
8.2.2 GAUSSIAN FORM O F EFFECTIVE CORE POTENTIALS AND VALENCE BASIS SETS
IN PERIODIC LCAO CALCULATIONS 329
8.2.3 SEPARABLE EMBEDDING POTENTIAL 331
8.3 RELATIVISTIC EFFECTIVE CORE POTENTIALS AND VALENCE BASIS SETS 338
8.3.1 RELATIVISTIC ELECTRONIC-STRUCTURE THEORY: DIRAC-HARTREE-FOCK AND
DIRAC-KOHN-SHAM METHODS FOR MOLECULES 338
8.3.2 RELATIVISTIC EFFECTIVE CORE POTENTIALS 342
8.3.3 ONE-CENTER RESTORATION O F ELECTRONIC STRUCTURE IN THE CORE REGION
344
8.3.4 BASIS SETS FOR RELATIVISTIC CALCULATIONS O F MOLECULES . . . . 346
8.3.5 RELATIVISTIC LCAO METHODS FOR PERIODIC SYSTEMS 349
9 LCAO CALCULATIONS O F PERFECT-CRYSTAL PROPERTIES 357
9.1 THEORETICAL ANALYSIS O F CHEMICAL BONDING IN CRYSTALS 357
9.1.1 LOCAL PROPERTIES O F ELECTRONIC STRUCTURE IN LCAO H F AND DFT
METHODS FOR CRYSTALS AND POST-HF METHODS FOR MOLECULES 357
9.1.2 CHEMICAL BONDING IN CYCLIC-CLUSTER MODEL: LOCAL PROPERTIES O F
COMPOSITE CRYSTALLINE OXIDES 363 9.1.3 CHEMICAL BONDING IN TITANIUM
OXIDES: PERIODIC AND MOLECULAR-CRYSTALLINE APPROACHES 373 9.1.4
WANNIER-TYPE ATOMIC FUNCTIONS AND
CHEMICAL BONDING IN CRYSTALS 381
9.1.5 THE LOCALIZED WANNIER FUNCTIONS FOR VALENCE BANDS: CHEMICAL
BONDING IN CRYSTALLINE OXIDES 390
9.1.6 PROJECTION TECHNIQUE FOR POPULATION ANALYSIS OF ATOMIC ORBITALS:
COMPARISON OF DIFFERENT METHODS O F THE CHEMICAL-BONDING DESCRIPTION IN
CRYSTALS 401
9.2 ELECTRON PROPERTIES O F CRYSTALS IN LCAO METHODS 408
9.2.1 ONE-ELECTRON PROPERTIES: BAND STRUCTURE, DENSITY O F STATES, AND
ELECTRON MOMENTUM DENSITY 408 9.2.2 MAGNETIC STRUCTURE O F METAL OXIDES
IN LCAO METHODS: MAGNETIC PHASES OF LAMNO^ AND
SCMN03 CRYSTALS 417
IMAGE 6
XVI C O N T E N T S
9.3 TOTAL ENERGY AND RELATED OBSERVABLES IN LCAO
METHODS FOR SOLIDS 427
9.3.1 EQUILIBRIUM STRUCTURE AND COHESIVE ENERGY 427
9.3.2 BULK MODULUS, ELASTIC CONSTANTS, AND PHASE STABILITY O F SOLIDS:
LCAO AB INITIO CALCULATIONS 432
9.3.3 LATTICE DYNAMICS AND LCAO CALCULATIONS O F VIBRATIONAL FREQUENCIES
438
9.3.4 CALCULATIONS ON CUBIC BA(TI, ZR, HF)03 AND NONCUBIC BATI03 443
9.3.5 FIRST-PRINCIPLES CALCULATIONS O F THE THERMODYNAMIC PROPERTIES O F
BATI03 OF RHOMBOHEDRAL PHASE 454
9.3.6 QUANTUM MECHANICS-MOLECULAR DYNAMICS APPROACH TO THE
INTERPRETATION O F X-RAY ABSORPTION SPECTRA 466
9.4 LCAO CALCULATIONS ON TUNGSTATES MEW04 (ME: ZN,NI) 475
9.4.1 ELECTRON AND PHONON PROPERTIES O F ZNW04 475
9.4.2 MAGNETIC ORDERING IN NIW04 480
10 MODELING AND LCAO CALCULATIONS OF POINT DEFECTS IN CRYSTALS 489 10.1
SYMMETRY AND MODELS O F DEFECTIVE CRYSTALS 489
10.1.1 POINT DEFECTS IN SOLIDS AND THEIR MODELS 489
10.1.2 SYMMETRY OF SUPERCELL MODEL O F DEFECTIVE CRYSTALS 494 10.1.3
SUPERCELL AND CYCLIC-CLUSTER MODELS OF NEUTRAL AND CHARGED POINT DEFECTS
497
10.1.4 MOLECULAR-CLUSTER MODELS O F DEFECTIVE SOLIDS 502
10.2 POINT DEFECTS IN BINARY OXIDES 507
10.2.1 OXYGEN INTERSTITIALS IN MAGNESIUM OXIDE: SUPERCELL LCAO
CALCULATIONS 507
10.2.2 NEUTRAL AND CHARGED OXYGEN VACANCY IN AI2O3 CRYSTAL: SUPERCELL
AND CYCLIC-CLUSTER CALCULATIONS 510
10.2.3 SUPERCELL MODELING O F METAL-DOPED RUTILE TI02 517
10.3 POINT DEFECTS IN PEROVSKITES 520
10.3.1 OXYGEN VACANCY IN SRTI03 520
10.3.2 SUPERCELL MODEL O F FE-DOPED SRTI03 528
10.3.3 MODELING O F SOLID SOLUTIONS OF LA ;SRI_ C -MN03 535
11 SURFACE MODELING IN LCAO CALCULATIONS O F METAL OXIDES 541
11.1 DIPERIODIC SPACE GROUPS AND SLAB MODELS O F SURFACES 541
11.1.1 DIPERIODIC (LAYER) SPACE GROUPS 541
11.1.2 OXIDE-SURFACE TYPES AND STABILITY 548
11.1.3 SINGLE- AND PERIODIC-SLAB MODELS OF M G O AND TI02 SURFACES 553
IMAGE 7
CONTENTS X V I I
11.2 SURFACE LCAO CALCULATIONS ON TI02 AND SN02 565
11.2.1 CLUSTER MODELS O F (110) T I O Z . . 565
11.2.2 ADSORPTION O F WATER ON THE TI02 (RUTILE) (110) SURFACE:
COMPARISON O F PERIODIC LCAO-PW AND EMBEDDED-CLUSTER LCAO CALCULATIONS
570
11.2.3 SINGLE-SLAB LCAO CALCULATIONS O F BARE AND HYDROXYLATED SN02
SURFACES 577
11.3 SLAB MODELS O F SRTI0 3 , SRZR0 3 , AND L A M N 0 3 SURFACES 589
11.3.1 HYBRID HF-DFT COMPARATIVE STUDY OF SRZR0 3 AND SRTI0 3 (001)
SURFACE PROPERTIES 589
11.3.2 F CENTER ON THE SRTI0 3 (001) SURFACE 596
11.3.3 SLAB MODELS O F L A M N 0 3 SURFACES 597
12 LCAO CALCULATIONS ON URANIUM NITRIDES 603
12.1 BULK CRYSTALS 603
12.1.1 UF6 MOLECULE AND UO2 CRYSTAL 603
12.1.2 URANIUM NITRIDES UN,U 2 N 3 ,UN 2 6 1 4
12.2 SURFACE AND POINT-DEFECT MODELING IN URANIUM NITRIDES 621
12.2.1 UN (001) SURFACE CALCULATIONS 621
12.2.2 FIRST-PRINCIPLES CALCULATION O F POINT DEFECTS IN BULK URANIUM
NITRIDE AND ON (001) SURFACE 626
13 SYMMETRY AND MODELING O F BN, TI02, AND SRTI03 NANOTUBES 631 13.1
LINE GROUPS O F ONE-PERIODIC SYSTEMS 631
13.1.1 ROD GROUPS AS SUBPERIODIC SUBGROUPS OF SPACE GROUPS 631
13.1.2 LINE GROUPS 636
13.2 NANOTUBE ROLLING UP FROM TWO-DIMENSIONAL LATTICES 640
13.2.1 GENERAL PROCEDURE 640
13.2.2 HEXAGONAL LATTICE 643
13.2.3 SQUARE LATTICES 645
13.2.4 RECTANGULAR LATTICES 647
13.2.5 SYMMETRY O F DOUBLE- AND MULTIWALL NANOTUBES 648
13.2.6 USE O F SYMMETRY IN NANOTUBE LCAO CALCULATIONS 650 13.3 LCAO
CALCULATIONS ON BN AND T I 0 2 NANOTUBES WITH HEXAGONAL MORPHOLOGY 653
13.3.1 SINGLE-WALL BN AND TI02 NANOTUBES 653
13.3.2 DOUBLE-WALL BN AND TI02 NANOTUBES 662
13.4 LCAO CALCULATIONS O F TI02 NANOTUBES WITH RECTANGULAR MORPHOLOGY
672
13.5 LCAO CALCULATIONS ON SRTI0 3 NANOTUBES WITH SQUARE MORPHOLOGY 681
13.5.1 SYMMETRY O F SRTI0 3 NANOTUBES 681
13.5.2 LCAO CALCULATIONS O F SRTI0 3 NANOTUBES 685
IMAGE 8
XVIII C O N T E N T S
A MATRICES O F THE SYMMETRICAL SUPERCELL TRANSFORMATIONS
OF 14 THREE-DIMENSIONAL BRAVAIS LATTICES 691
B RECIPROCAL MATRICES O F THE SYMMETRIC SUPERCELL TRANSFORMATIONS O F
THE THREE CUBIC BRAVAIS LATTICES 695
C COMPUTER PROGRAMS FOR PERIODIC CALCULATIONS IN BASIS O F LOCALIZED
ORBITALS 697
REFERENCES 701
INDEX 729 |
| any_adam_object | 1 |
| author | Ėvarestov, R. A. 1937- |
| author_GND | (DE-588)113340788 |
| author_facet | Ėvarestov, R. A. 1937- |
| author_role | aut |
| author_sort | Ėvarestov, R. A. 1937- |
| author_variant | r a ė ra raė |
| building | Verbundindex |
| bvnumber | BV040895248 |
| classification_rvk | VE 5650 VE 9300 |
| classification_tum | PHY 602f CHE 150f |
| ctrlnum | (OCoLC)828611546 (DE-599)DNB1021740632 |
| dewey-full | 541.04211 541.28 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.04211 541.28 |
| dewey-search | 541.04211 541.28 |
| dewey-sort | 3541.04211 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Chemie |
| edition | second edition |
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| id | DE-604.BV040895248 |
| illustrated | Illustrated |
| indexdate | 2024-08-21T00:37:38Z |
| institution | BVB |
| isbn | 3642303552 9783642303555 9783642430411 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-025874838 |
| oclc_num | 828611546 |
| open_access_boolean | |
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| owner_facet | DE-91G DE-BY-TUM DE-11 DE-384 DE-703 DE-19 DE-BY-UBM DE-83 |
| physical | XVIII, 734 Seiten Illustrationen, Diagramme 235 mm x 155 mm |
| publishDate | 2012 |
| publishDateSearch | 2012 |
| publishDateSort | 2012 |
| publisher | Springer |
| record_format | marc |
| series | Springer series in solid-state sciences |
| series2 | Springer series in solid-state sciences |
| spelling | Ėvarestov, R. A. 1937- Verfasser (DE-588)113340788 aut Quantum chemistry of solids LCAO treatment of crystals and nanostructures Robert A. Evarestov second edition Berlin ; Heidelberg Springer [2012] © 2012 XVIII, 734 Seiten Illustrationen, Diagramme 235 mm x 155 mm txt rdacontent n rdamedia nc rdacarrier Springer series in solid-state sciences 153 Enthält Literaturverzeichnis Seite 701 - 728 und Index Physics Chemistry, Physical organic Crystallography Solid State Physics Nanoscale Science and Technology Physical Chemistry Festkörper (DE-588)4016918-2 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf Festkörper (DE-588)4016918-2 s Quantenchemie (DE-588)4047979-1 s DE-604 Erscheint auch als Online-Ausgabe 978-3-642-30356-2 Springer series in solid-state sciences 153 (DE-604)BV000016582 153 text/html http://deposit.dnb.de/cgi-bin/dokserv?id=4017464&prov=M&dok_var=1&dok_ext=htm Inhaltstext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=025874838&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Ėvarestov, R. A. 1937- Quantum chemistry of solids LCAO treatment of crystals and nanostructures Springer series in solid-state sciences Physics Chemistry, Physical organic Crystallography Solid State Physics Nanoscale Science and Technology Physical Chemistry Festkörper (DE-588)4016918-2 gnd Quantenchemie (DE-588)4047979-1 gnd |
| subject_GND | (DE-588)4016918-2 (DE-588)4047979-1 |
| title | Quantum chemistry of solids LCAO treatment of crystals and nanostructures |
| title_auth | Quantum chemistry of solids LCAO treatment of crystals and nanostructures |
| title_exact_search | Quantum chemistry of solids LCAO treatment of crystals and nanostructures |
| title_full | Quantum chemistry of solids LCAO treatment of crystals and nanostructures Robert A. Evarestov |
| title_fullStr | Quantum chemistry of solids LCAO treatment of crystals and nanostructures Robert A. Evarestov |
| title_full_unstemmed | Quantum chemistry of solids LCAO treatment of crystals and nanostructures Robert A. Evarestov |
| title_short | Quantum chemistry of solids |
| title_sort | quantum chemistry of solids lcao treatment of crystals and nanostructures |
| title_sub | LCAO treatment of crystals and nanostructures |
| topic | Physics Chemistry, Physical organic Crystallography Solid State Physics Nanoscale Science and Technology Physical Chemistry Festkörper (DE-588)4016918-2 gnd Quantenchemie (DE-588)4047979-1 gnd |
| topic_facet | Physics Chemistry, Physical organic Crystallography Solid State Physics Nanoscale Science and Technology Physical Chemistry Festkörper Quantenchemie |
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| volume_link | (DE-604)BV000016582 |
| work_keys_str_mv | AT evarestovra quantumchemistryofsolidslcaotreatmentofcrystalsandnanostructures |