Electronic structure of materials:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Boca Raton ; London ; New York
CRC Press
[2014]
|
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis Klappentext |
| Beschreibung: | xxi, 447 Seiten Illustrationen, Diagramme |
| ISBN: | 9781466504684 |
Internformat
MARC
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| 100 | 1 | |a Prasad, Rajendra |e Verfasser |0 (DE-588)140470468 |4 aut | |
| 245 | 1 | 0 | |a Electronic structure of materials |c Rajendra Prasad |
| 264 | 1 | |a Boca Raton ; London ; New York |b CRC Press |c [2014] | |
| 264 | 4 | |c © 2014 | |
| 300 | |a xxi, 447 Seiten |b Illustrationen, Diagramme | ||
| 336 | |b txt |2 rdacontent | ||
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| 689 | 0 | 2 | |a Lehrbuch |A f |
| 689 | 0 | |5 DE-604 | |
| 776 | 0 | 8 | |i Erscheint auch als |n Online-Ausgabe |z 978-1-4665-0471-4 |
| 856 | 4 | 2 | |m Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026743875&sequence=000003&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |3 Inhaltsverzeichnis |
| 856 | 4 | 2 | |m Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment |q application/pdf |u http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026743875&sequence=000004&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA |3 Klappentext |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-026743875 | ||
Datensatz im Suchindex
| _version_ | 1804151361157201920 |
|---|---|
| adam_text | Contents
Preface
...................................................................................................................xiii
Author
..................................................................................................................xvii
Symbols
................................................................................................................xix
Abbreviations
......................................................................................................xxi
1.
Introduction
.....................................................................................................1
Further Reading
...............................................................................................8
2.
Quantum Description of Materials
..........................................................11
2.1
Introduction
.........................................................................................11
2.2
Born—
Oppenheimer
Approximation
................................................12
2.3
Hartree
Method
...................................................................................18
2.3.1
Interpretation of
éľ,
..................................................................23
2.4
Hartree-Fock
(Н
-F)
Method
.............................................................24
2.4.1
Interpretation or
ą:
Koopmans Theorem
..........................30
2.5
Configuration Interaction
(CI)
Method
............................................30
2.6
Application of
Hartree
Method to Homogeneous
Electron
Gas (HEG).............................................................................30
2.7
Application of
Н
-F
Method to
HEG................................................33
2.8
Beyond the
Н
-F
Theory for
HEG.....................................................37
2.8.1
Correlation Energy
................................................................37
Exercises
..........................................................................................................38
Further Reading
.............................................................................................39
3.
Density Functional Theory
.........................................................................41
ЗЛ
Introduction
.........................................................................................41
3.2
Thomas-Fermi Theory
.......................................................................43
3.3
Screening: An Application of Thomas-Fermi Theory
..................46
3.4
Hohenberg—Kohn Theorems
.............................................................49
3.5
Derivation of Kohn-Sham (KS) Equations
......................................52
3.6
Local Density Approximation (LDA)
...............................................55
3.7
Comparison of the DFT with the
Hartree
and
Н
-F
Theories
......57
3.8
Comments on the KS Eigenvalues and KS
Orbitals.......................57
3.9
Extensions to Magnetic Systems
.......................................................59
3.10
Performance of the LDA/LSDA
........................................................60
3.11
Beyond LDA
.........................................................................................
61
3.11.1
Generalized Gradient Approximations (GGAs)
................61
3.11.2
LDA
+
U
Method
....................................................................
62
3.11.3
Self-Interaction Correction (SIC) Method
...........................63
3.11.4
GW Method
............................................................................
63
vii
viii Contents
3.12
Time-Dependent Density Functional Theory (TDDFT)
................64
Exercises
..........................................................................................................65
Further Reading
.............................................................................................66
4.
Energy Band Theory
....................................................................................67
4.1
Introduction
.........................................................................................67
4.2
Crystal Potential
..................................................................................68
4.3
Bloch s Theorem
..................................................................................69
4.4
Brillouin Zone (BZ)
.............................................................................73
4.5
Spin-Orbit Interaction
........................................................................76
4.6
Symmetry
.............................................................................................80
4.7
Inversion Symmetry, Time Reversal, and Kramers Theorem
.....82
4.8
Band Structure and Fermi Surface
...................................................84
4.9
Density of States, Local Density of States, and
Projected Density of States
................................................................87
4.10
Charge Density
....................................................................................90
4.11
Brillouin Zone Integration
.................................................................92
Exercises
..........................................................................................................92
Further Reading
.............................................................................................94
5.
Methods of Electronic Structure Calculations 1
.....................................95
5.1
Introduction
.........................................................................................95
5.2
Empty Lattice Approximation
..........................................................95
53
Nearly Free Electron (NFE) Model
...................................................98
5.4
Plane Wave Expansion Method
......................................................103
5.5
Tight-Binding Method
......................................................................104
5.6
Hubbard Model
.................................................................................110
5.7
Wannier Functions
............................................................................
Ill
5.8
Orthogonalized Plane Wave (OPW) Method
................................112
5.9
Pseudopotential Method
..................................................................114
Exercises
........................................................................................................121
Further Reading
...........................................................................................123
6.
Methods of Electronic Structure Calculations II
.................................125
6.1
Introduction
.......................................................................................125
6.2
Scattering Approach to Pseudopotential
.......................................127
6.3
Construction of First-Principles Atomic Pseudopotentials
.........133
6.4
Secular Equation
...............................................................................137
6.5
Calculation of the Total Energy
......................................................142
6.6
Ultrasoft
Pseudopotential and Projector-Augmented Wave
Method
................................................................................................144
6.7
Energy Cutoff and fc-Point Convergence
.......................................145
6.8
Nonperiodic Systems and
Supercells
.............................................146
Exercises
........................................................................................................149
Further Reading
...........................................................................................150
Contents ix
7.
Methods of Electronic Structure Calculations III
...............................151
7.1
Introduction
.......................................................................................151
7.2
Green s Function
................................................................................151
7.3
Perturbation Theory Using Green s Function
...............................159
7.4
Free Electron Green s Function in Three Dimensions
.................163
7.5 Korringa-Kohn-Rostoker (KKR)
Method
....................................166
7.6
Linear Muffin-Tin Orbital (LMTO) Method
..................................170
7.7
Augmented Plane Wave (APW) Method
.......................................172
7.8
Linear Augmented Plane Wave (LAPW) Method
........................174
7.9
Linear Scaling Methods
...................................................................176
Exercises
........................................................................................................177
Further Reading
...........................................................................................178
8.
Disordered Alloys
......................................................................................179
8.1
Introduction
.......................................................................................179
8.2
Short- and Long-Range Order
.........................................................180
8.3
An Impurity in an Ordered Solid
...................................................181
8.4
Disordered Alloy: General Theory
.................................................184
8.5
Application to the Single Band Tight-Binding Model
of Disordered Alloy
..........................................................................194
8.6
Muffin-Tin Model: KKR-CPA
..........................................................196
8.7
Application of the KKR-CPA: Some Examples
.............................202
8.7.1
Density of States
...................................................................202
8.7.2
Complex Energy Bands
.......................................................203
8.7.3
Fermi Surface
........................................................................205
8.8
Beyond
СРА
.......................................................................................206
Exercises
........................................................................................................207
Further Reading
...........................................................................................208
9.
First-Principles Molecular Dynamics
.....................................................209
9.1
Introduction
.......................................................................................209
9.2
Classical MD
......................................................................................210
9.3
Calculation of Physical Properties
..................................................212
9.4
First-Principles
MD: Born-Oppenheimer
Molecular
Dynamics (BOMD)
...........................................................................
214
9.5
First-Principles MD: Car-Parrinello Molecular Dynamics
(CPMD)
...............................................................................................
215
9.6
Comparison of the BOMD and CPMD
..........................................220
9.7
Method of Steepest Descent
............................................................
220
О
71
9.8
Simulated Annealing
........................................................................
z
9.9
Hellmann-Feynman Theorem
........................................................
2
9.10
Calculation of Forces
........................................................................
225
9.11
Applications of the First-Principles MD
........................................
2^
Exercises
........................................................................................................
2
Further Reading
...........................................................................................
231
Contents
10. Materials Design
Using
Electronic
Structure
Tools............................233
10.1
Introduction
.......................................................................................233
10.2
Structure-Property Relationship
....................................................234
10.3
First-Principles Approaches and Their Limitations
.....................234
10.4
Problem of Length and Time Scales: Multiscale Approach
........235
10.5
Applications of the First-Principles Methods
to Materials Design
...........................................................................237
11.
Amorphous Materials
................................................................................241
11.1
Introduction
.......................................................................................241
11.2
Pair Correlation and Radial Distribution Functions
...................242
11.3
Structural Modeling
.........................................................................243
11.4
Anderson Localization
.....................................................................245
11.5
Structural Modeling of Amorphous Silicon and
Hydrogenated Amorphous Silicon
.................................................248
Exercises
........................................................................................................252
Further Reading
...........................................................................................253
12.
Atomic Clusters and Nanowires
..............................................................255
12.1
Introduction
.......................................................................................255
12.2
Jellium Model of Atomic Clusters
..................................................257
12.3
First-Principles Calculations of Atomic Clusters
..........................259
12.3.1
Ground-State Structures of Silicon and
Hydrogenated Silicon Clusters
..........................................260
12.3.2
Photoabsorption
Spectra
.....................................................266
12.3.3
Carbon Clusters
....................................................................268
12.4
Nanowires
..........................................................................................270
12.4.1
Peierls Distortion
..................................................................271
12.4.2
Jellium Model of Nanowire
................................................272
12.4.3
First-Principles Calculations
..............................................277
Exercises
........................................................................................................278
Further Reading
...........................................................................................278
13.
Surfaces, Interfaces, and Superlattices
...................................................281
13.1
Introduction
.......................................................................................281
13.2
Geometry of Surfaces
.......................................................................282
13.3
Surface Electronic Structure
............................................................283
13.3.1
Surface States
........................................................................284
13.3.2
First-Principles Calculations of Surface States
.................286
13.4
Surface Relaxation and Reconstruction
.........................................288
13.5
Interfaces
............................................................................................290
13.5.1
Band Offsets in Heterojunctions
.......................................290
13.6
Superlattices
.......................................................................................292
Exercises
........................................................................................................295
Further Reading
...........................................................................................296
Contents
Xl
14. Graphene and Nanotubes.........................................................................297
14.1
Introduction
.......................................................................................297
14.2 Graphene............................................................................................297
14.2.1
Structure
and Bands............................................................297
14.2.2 Dirac
Fermions,
Pseudospin, and Chirality.....................304
14.3 Carbon Nanotubes............................................................................307
Exercises
........................................................................................................314
Further Reading
...........................................................................................315
15. Quantum Hall
Effects and Topological Insulators
.............................317
15.1
Introduction.......................................................................................
317
15.2
Classical Hall Effect
..........................................................................317
15.3
Landau Levels
....................................................................................321
15.4
Integer and Fractional Quantum Hall Effects (IQHE
andFQHE)
.........................................................................................324
15.5
Quantum Spin Hall Effect (QSHE)
.................................................328
15.6
Topological Insulators
......................................................................330
Exercises
........................................................................................................337
16.
Ferroelectric and
Mułtiferroic
Materials
...............................................339
16.1
Introduction
.......................................................................................339
16.2
Polarization
........................................................................................340
16.3
Born Effective Charge
......................................................................345
16.4
Ferroelectric Materials
......................................................................346
16.5
Mułtiferroic
Materials
......................................................................351
Exercises
........................................................................................................354
Further Reading
...........................................................................................355
17.
High-Temperature Superconductors
......................................................357
17.1
Introduction
.......................................................................................357
17.2
Cuprates
..............................................................................................358
17.3
Iron-Based Superconductors
...........................................................365
Exercises
........................................................................................................367
Further Reading
...........................................................................................368
18. Spintronic
Materials
..................................................................................369
18.1
Introduction
.......................................................................................
369
18.2
Magnetic Multilayers
........................................................................
370
18.3
Half-Metallic Ferromagnets
............................................................
375
18.4
Dilute Magnetic Semiconductors
....................................................
380
Exercises
........................................................................................................
Further Reading
...........................................................................................
19.
Battery Materials
........................................................................................
19.1
Introduction
.......................................................................................
385
xji
Contents
19.2
LiMnO2
...............................................................................................387
19.3
LiMn2O4
..............................................................................................395
Exercises........................................................................................................
398
20.
Materials
in Extreme Environments
.......................................................399
20.1
Introduction
.......................................................................................399
20.2
Materials at High Pressures
............................................................400
20.3
Materials at High Temperatures
.....................................................403
Exercises
........................................................................................................407
Further Reading
...........................................................................................407
Appendix A: Electronic Structure Codes
......................................................409
Appendix B: List of Projects
............................................................................411
Appendix C: Atomic Units
...............................................................................413
Appendix D: Functional, Functional Derivative, and Functional
Minimization
......................................................................................................415
Appendix E: Orthonormalization of
Orbitals in
the Car-Parrinello
Method
.................................................................................................................417
Appendix F: Sigma
(σ)
and Pi
(π)
Bonds
.......................................................421
Appendix G: sp, sp2, and sp3 Hybrids
............................................................423
References
...........................................................................................................425
Index
.....................................................................................................................443
Physics
Most textbooks in the field are either too advanced for students or don t
adequately cover current research topics. Bridging this gap. Electronic Structure
of Materials helps you understand electronic structure methods and use these
techniques in your work.
This classroom-tested book takes a microscopic view of materials as composed
of interacting electrons and nuclei, ft explains all the properties of materials in
terms of basic quantities of electrons and nuclei, such as electronic charge, mass,
and atomic number. Based on quantum mechanics, this first-principles approach
does not have any adjustable parameters.
The first half of the text presents the fundamentals and methods of electronic
structure. Using numerous examples, the second haif illustrates applications
of the methods to various
materiais,
including crystalline solids, disordered
substitutional alloys, amorphous solids, nanoclusters, nanowires, graphene.
topologica!
insulators, battery materials, spintronic materials, and materials under
extreme conditions. Every chapter starts at a basic
teve!
and gradually moves to
more complex topics, preparing you for more advanced work in the field.
Features
•
Explains the quantum description of matter in terms of electrons and nuclei
•
Discusses first-principles methods, including pseudopotential. Korringa—
Kohn—Rostoker. and augmented plane wave
•
Describes many applications of electronic structure, including iow-
dìm&nsionaì
systems and
nanomateńals
•
Requires oniy basic knowledge of quantum mechanics, statistical
mechanics, and condensed matter physics
•
includes exercises and further reading in each chapter and extensive
references at the back of the bock
CRC Press
Taylor &L Francis Group
an
informa business
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|
| any_adam_object | 1 |
| author | Prasad, Rajendra |
| author_GND | (DE-588)140470468 |
| author_facet | Prasad, Rajendra |
| author_role | aut |
| author_sort | Prasad, Rajendra |
| author_variant | r p rp |
| building | Verbundindex |
| bvnumber | BV041294971 |
| classification_rvk | UP 3600 VE 5300 VE 9300 |
| ctrlnum | (OCoLC)754730208 (DE-599)HBZHT017741516 |
| dewey-full | 530.4/11 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 530 - Physics |
| dewey-raw | 530.4/11 |
| dewey-search | 530.4/11 |
| dewey-sort | 3530.4 211 |
| dewey-tens | 530 - Physics |
| discipline | Chemie / Pharmazie Physik |
| format | Book |
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| genre | Lehrbuch gnd |
| genre_facet | Lehrbuch |
| id | DE-604.BV041294971 |
| illustrated | Illustrated |
| indexdate | 2024-07-10T00:53:36Z |
| institution | BVB |
| isbn | 9781466504684 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-026743875 |
| oclc_num | 754730208 |
| open_access_boolean | |
| owner | DE-703 DE-355 DE-BY-UBR DE-384 DE-19 DE-BY-UBM |
| owner_facet | DE-703 DE-355 DE-BY-UBR DE-384 DE-19 DE-BY-UBM |
| physical | xxi, 447 Seiten Illustrationen, Diagramme |
| publishDate | 2014 |
| publishDateSearch | 2014 |
| publishDateSort | 2014 |
| publisher | CRC Press |
| record_format | marc |
| spelling | Prasad, Rajendra Verfasser (DE-588)140470468 aut Electronic structure of materials Rajendra Prasad Boca Raton ; London ; New York CRC Press [2014] © 2014 xxi, 447 Seiten Illustrationen, Diagramme txt rdacontent n rdamedia nc rdacarrier Festkörper (DE-588)4016918-2 gnd rswk-swf Elektronenstruktur (DE-588)4129531-6 gnd rswk-swf Electronic structure. Lehrbuch gnd rswk-swf Elektronenstruktur (DE-588)4129531-6 s Festkörper (DE-588)4016918-2 s Lehrbuch f DE-604 Erscheint auch als Online-Ausgabe 978-1-4665-0471-4 Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026743875&sequence=000003&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026743875&sequence=000004&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA Klappentext |
| spellingShingle | Prasad, Rajendra Electronic structure of materials Festkörper (DE-588)4016918-2 gnd Elektronenstruktur (DE-588)4129531-6 gnd |
| subject_GND | (DE-588)4016918-2 (DE-588)4129531-6 |
| title | Electronic structure of materials |
| title_auth | Electronic structure of materials |
| title_exact_search | Electronic structure of materials |
| title_full | Electronic structure of materials Rajendra Prasad |
| title_fullStr | Electronic structure of materials Rajendra Prasad |
| title_full_unstemmed | Electronic structure of materials Rajendra Prasad |
| title_short | Electronic structure of materials |
| title_sort | electronic structure of materials |
| topic | Festkörper (DE-588)4016918-2 gnd Elektronenstruktur (DE-588)4129531-6 gnd |
| topic_facet | Festkörper Elektronenstruktur Lehrbuch |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026743875&sequence=000003&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026743875&sequence=000004&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA |
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