Computational chemistry of solid state materials: a guide for materials scientists, chemists, physicists and others
Saved in:
| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Weinheim
Wiley-VCH
2007
|
| Edition: | 1. ed., 1. repr. |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | VI, 294 S. Ill., graph. Darst. |
| ISBN: | 3527314105 9783527314102 |
Staff View
MARC
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| 245 | 1 | 0 | |a Computational chemistry of solid state materials |b a guide for materials scientists, chemists, physicists and others |c Richard Dronskowski |
| 250 | |a 1. ed., 1. repr. | ||
| 264 | 1 | |a Weinheim |b Wiley-VCH |c 2007 | |
| 300 | |a VI, 294 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 650 | 4 | |a Festkörperchemie - Computational chemistry | |
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Record in the Search Index
| _version_ | 1804136545539588096 |
|---|---|
| adam_text | Contents
Foreword
1
Preface
3
1
Classical Approaches
7
1.1
Ionic Radii and Related Concepts
1.2
Electrostatics
20
1.3
Pauling s Rules
27
1.4
Volume Increments
30
1.5
The Bond-valence Method
35
1.6
Symmetry Principles
42
2
Quantum-chemical Approaches
45
2.1 Schrödinger s
Equation
46
2.2
Basis Sets for Molecules
54
2.3
Three Myths of Chemical Bonding
57
2.4
Bloch s Theorem
67
2.5
Reciprocal Space and the
к
Quantum Number
64
2.6
Band Structures
68
2.6.1
One-dimensional Systems
68
2.6.2
Structural Distortions
75
2.6.3
Higher Dimensions
77
2.7
Density-of-states and Basic Electron Partitioning
81
2.8
Energy-resolved Electron and Energy Partitioning
86
2.9
Exchange and Correlation
95
2.10
Electron Localization
202
2.11
How to Deal with Exchange and Correlation
205
2.11.1
Ignoring it or Pretending to do so
206
2.11.2
The Hartree
Approximation
111
2.11.3
The Hartree-Fock Approximation
222
2.12
Density-functional Theory
117
2.12.1
Exchange-Correlation Functionals
121
2.13
Beyond Density-functional Theory
724
2.14
Absolute Electronegativity and Hardness
128
2.15
Potentials and Basis Sets in Solids
235
2.15.1
Empirical Tight-binding and Nonempirical Relatives
137
2.15.2
Pseudopotentials
139
2.15.3
Cellular (Augmentation) Methods
243
2.15.4
Linear Methods
245
2.15.5
Modern Developments
247
2.16
Structure Optimization
250
2.17
Molecular Dynamics
151
2.18
Practical Aspects
255
2.18.1
Structural Models
256
2.18.2
Energy, Enthalpy, Entropy and Gibbs Energy
258
2.19
Computer Implementations
260
3
The Theoretical Machinery at Work
165
3.1
Structure and Energetics: Calcium Oxide
266
3.2
Structural Alternatives: Transition-metal Nitrides
273
3.3
Structure and Physical Properties: Cerium Pnictides
2
SO
3.4
Structures by Peierls Distortions: Tellurium
285
3.5
Itinerant Magnetism: The Transition Metals
192
3.6
Itinerant Magnetism: Transition-metal Compounds
202
3.7
Atomic Dynamics in Fe:AlN Nanocomposites
222
3.8
Structural versus Electronic Distortions: MnAl
228
3.9
Challenging Theory: Mercury Carbodiimide and Cyanamide
225
3.10
Quasi-binary Oxynitrides: TaON and CoOi-jfNx
232
3.11
Into the Void: The Sn/Zn System
240
3.12
Predicting Oxynitrides: High-pressure Phases and
VON 245
3.13
Predicting Magnetic Cyanamides and Carbodiimides
250
3.14
Predicting Ternary Magnetic Nitrides
258
Epilogue
265
Bibliography
268
Index
281
Acknowledgments
293
|
| adam_txt |
Contents
Foreword
1
Preface
3
1
Classical Approaches
7
1.1
Ionic Radii and Related Concepts
1.2
Electrostatics
20
1.3
Pauling's Rules
27
1.4
Volume Increments
30
1.5
The Bond-valence Method
35
1.6
Symmetry Principles
42
2
Quantum-chemical Approaches
45
2.1 Schrödinger's
Equation
46
2.2
Basis Sets for Molecules
54
2.3
Three Myths of Chemical Bonding
57
2.4
Bloch's Theorem
67
2.5
Reciprocal Space and the
к
Quantum Number
64
2.6
Band Structures
68
2.6.1
One-dimensional Systems
68
2.6.2
Structural Distortions
75
2.6.3
Higher Dimensions
77
2.7
Density-of-states and Basic Electron Partitioning
81
2.8
Energy-resolved Electron and Energy Partitioning
86
2.9
Exchange and Correlation
95
2.10
Electron Localization
202
2.11
How to Deal with Exchange and Correlation
205
2.11.1
Ignoring it or Pretending to do so
206
2.11.2
The Hartree
Approximation
111
2.11.3
The Hartree-Fock Approximation
222
2.12
Density-functional Theory
117
2.12.1
Exchange-Correlation Functionals
121
2.13
Beyond Density-functional Theory
724
2.14
Absolute Electronegativity and Hardness
128
2.15
Potentials and Basis Sets in Solids
235
2.15.1
Empirical Tight-binding and Nonempirical Relatives
137
2.15.2
Pseudopotentials
139
2.15.3
Cellular (Augmentation) Methods
243
2.15.4
Linear Methods
245
2.15.5
Modern Developments
247
2.16
Structure Optimization
250
2.17
Molecular Dynamics
151
2.18
Practical Aspects
255
2.18.1
Structural Models
256
2.18.2
Energy, Enthalpy, Entropy and Gibbs Energy
258
2.19
Computer Implementations
260
3
The Theoretical Machinery at Work
165
3.1
Structure and Energetics: Calcium Oxide
266
3.2
Structural Alternatives: Transition-metal Nitrides
273
3.3
Structure and Physical Properties: Cerium Pnictides
2
SO
3.4
Structures by Peierls Distortions: Tellurium
285
3.5
Itinerant Magnetism: The Transition Metals
192
3.6
Itinerant Magnetism: Transition-metal Compounds
202
3.7
Atomic Dynamics in Fe:AlN Nanocomposites
222
3.8
Structural versus Electronic Distortions: MnAl
228
3.9
Challenging Theory: Mercury Carbodiimide and Cyanamide
225
3.10
Quasi-binary Oxynitrides: TaON and CoOi-jfNx
232
3.11
Into the Void: The Sn/Zn System
240
3.12
Predicting Oxynitrides: High-pressure Phases and
VON 245
3.13
Predicting Magnetic Cyanamides and Carbodiimides
250
3.14
Predicting Ternary Magnetic Nitrides
258
Epilogue
265
Bibliography
268
Index
281
Acknowledgments
293 |
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| id | DE-604.BV022461945 |
| illustrated | Illustrated |
| index_date | 2024-07-02T17:40:40Z |
| indexdate | 2024-07-09T20:58:06Z |
| institution | BVB |
| isbn | 3527314105 9783527314102 |
| language | English |
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| physical | VI, 294 S. Ill., graph. Darst. |
| publishDate | 2007 |
| publishDateSearch | 2007 |
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| publisher | Wiley-VCH |
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| spelling | Dronskowski, Richard 1961- Verfasser (DE-588)130585521 aut Computational chemistry of solid state materials a guide for materials scientists, chemists, physicists and others Richard Dronskowski 1. ed., 1. repr. Weinheim Wiley-VCH 2007 VI, 294 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Festkörperchemie - Computational chemistry Festkörperchemie (DE-588)4129288-1 gnd rswk-swf Computational chemistry (DE-588)4290091-8 gnd rswk-swf Festkörperchemie (DE-588)4129288-1 s Computational chemistry (DE-588)4290091-8 s DE-604 Digitalisierung UB Augsburg application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015669600&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Dronskowski, Richard 1961- Computational chemistry of solid state materials a guide for materials scientists, chemists, physicists and others Festkörperchemie - Computational chemistry Festkörperchemie (DE-588)4129288-1 gnd Computational chemistry (DE-588)4290091-8 gnd |
| subject_GND | (DE-588)4129288-1 (DE-588)4290091-8 |
| title | Computational chemistry of solid state materials a guide for materials scientists, chemists, physicists and others |
| title_auth | Computational chemistry of solid state materials a guide for materials scientists, chemists, physicists and others |
| title_exact_search | Computational chemistry of solid state materials a guide for materials scientists, chemists, physicists and others |
| title_exact_search_txtP | Computational chemistry of solid state materials a guide for materials scientists, chemists, physicists and others |
| title_full | Computational chemistry of solid state materials a guide for materials scientists, chemists, physicists and others Richard Dronskowski |
| title_fullStr | Computational chemistry of solid state materials a guide for materials scientists, chemists, physicists and others Richard Dronskowski |
| title_full_unstemmed | Computational chemistry of solid state materials a guide for materials scientists, chemists, physicists and others Richard Dronskowski |
| title_short | Computational chemistry of solid state materials |
| title_sort | computational chemistry of solid state materials a guide for materials scientists chemists physicists and others |
| title_sub | a guide for materials scientists, chemists, physicists and others |
| topic | Festkörperchemie - Computational chemistry Festkörperchemie (DE-588)4129288-1 gnd Computational chemistry (DE-588)4290091-8 gnd |
| topic_facet | Festkörperchemie - Computational chemistry Festkörperchemie Computational chemistry |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=015669600&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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