Materials modelling using density functional theory: properties and predictions
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Oxford
Oxford Univ. Press
2014
|
| Ausgabe: | 1. ed. |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis Klappentext |
| Beschreibung: | XIV, 286 S. Ill., graph. Darst. |
| ISBN: | 9780199662432 0199662436 9780199662449 |
Internformat
MARC
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| 100 | 1 | |a Giustino, Feliciano |e Verfasser |0 (DE-588)108050625X |4 aut | |
| 245 | 1 | 0 | |a Materials modelling using density functional theory |b properties and predictions |c Feliciano Giustino |
| 250 | |a 1. ed. | ||
| 264 | 1 | |a Oxford |b Oxford Univ. Press |c 2014 | |
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Datensatz im Suchindex
| _version_ | 1804152208430727168 |
|---|---|
| adam_text | Contents
Notation xv
1 Computatkmal
materials modelling from first principles
1
1.1
Density functional theory
2
1.2
Examples of materials modelling from first principles
3
1.3
Timeline of DFT calculations in materials modelling
13
1.4
Reasons behind the popularity of density functional theory
16
1.5
Atomistic materials modelling and emergent properties
17
2
Many-body
Schrödinger
equation
19
2.1
The Coulomb interaction
19
2.2
Many-body Schro dmger equation
20
2.3
Atomic units
23
2.4
Clamped nuclei approximation
25
2.5
Independent electrons approximation
27
2.6
Exclusion principle
29
2.7
Mean-field approximation
30
2.8
Hartree-Fock equations
32
2.9
Kohn-Sham equations
35
3
Density functional theory
36
3.1
Total energy of the electronic ground state
36
3.2
Kohn-Sham equations
39
3.3
The local density approximation
40
3.4
Self-consistent calculations
46
3.5
Remit of density functional theory and limitations
49
4
Equilibrium structures of materials: fundamentals
51
4.1
The adiabatic approximation
51
4.2
Atomic forces
54
4.3
Calculating atomic forces using classical electrostatics
59
4.4
How to find the equilibrium configuration using calculated forces
62
5
Equilibrium structures of materials: calculations vs. experiment
66
5.1
Structure of molecules
66
5.2
Structure of crystals
69
5.3
Comparison of DFT structures with X-ray crystallography
72
5.4
Structure of surfaces
76
5.5
Comparison of DFT surface reconstructions with STM
80
6
Elastic properties of materials
87
6.1
Elastic deformations
87
6.2
Intuitive notions of stress and strain using computer experiments
88
6.3
General formalism for the elastic properties of solids
91
6.4
Calculating elastic constants using the DFT total energy
94
xiv Contents
6.5
Examples of calculations of elastic constants
96
6.6
The stress theorem
98
6.7
DFT predictions for materials under extreme conditions
99
7
Vibrations of molecules and solids
102
7.1
Heuristic notion of atomic vibrations
102
7.2
Formal theory of vibrations for classical nuclei
106
7.3
Calculations of vibrational eigenmodes and eigenfrequencies 111
7.4
Vibrations of crystalline solids
115
8
Phonons, vibrational spectroscopy and thermodynamics
123
8.1
Basics of Raman and neutron scattering spectroscopy
123
8.2
Going beyond the classical approximation for nuclei
131
8.3
Vibrons
and phonons
137
8.4
Phonon density of states
140
8.5
Phonon DOS and pressure-temperature phase diagrams
142
9
Band structures and photoelectron spectroscopy
152
9.1
Kohn-Sham energies and wavefunctions
152
9.2
Calculation of band structures using DFT
155
9.3
Basics of angle-resolved photoelectron spectroscopy
162
9.4
Metals, insulators and semiconductors
168
9.5
The band gap problem
173
10
Dielectric function and optical spectra
177
10.1
The dielectric function of a model solid
177
10.2
General properties of the dielectric function
189
10.3
Using DFT to calculate dielectric functions
193
10.4
Advanced concepts in the theory of the dielectric function
204
11
Density functional theory and magnetic materials
207
11.1
The Dirac equation and the concept of spin
207
11.2
Charge density and spin density
214
11.3
Spin in a system with many electrons
220
11.4
Spin and exchange energy
222
11.5
Spin in density functional theory
227
11.6
Examples of spin-DFT calculations
230
Appendix A Derivation of the Hartree-Fock equations
239
Appendix
В
Derivation of the Kohn-Sham equations
243
Appendix
С
Numerical solution of the Kohn-Sham equations
246
Appendix
D
Reciprocal lattice and Brillouin zone
254
Appendix
E
Pseudopotent
ials
258
References
264
Index
284
This book is an introduction to the quantum theory of materials and first-principles
computational materials modelling. It explains how to use density functional theory
as a practical tool for calculating the properties of materials without using any empiri¬
cal parameters. The structural, mechanical, optical, electrical and magnetic properties
of materials a ~e described within a single unified conceptual framework, rooted in the
Schrödinger
equation of quantum mechanics and powered by density functional theory.
This book is intended for senior undergraduate and first-year graduate students in mater¬
ials science, physics, chemistry and engineering who are approaching for the first time
the study of materials at the atomic scale. The inspiring principle of the book is borrowed
from one of the slogans of the Perl programming language, Easy things should be easy
and hard things should be possible . Following this philosophy, emphasis is placed on the
unifying concepts, and on the frequent use of simple heuristic arguments to build on
one s own intuition. Each chapter is accompanied by an extensive set of references to
the original scientific literature and by exercises where all key steps and final results are
indicated in order to facilitate learning.
FELICIANO
GIUSTÍNO
is an Associate Professor of Materials Modelling in the
Department of Materials at the University of Oxford.
|
| any_adam_object | 1 |
| author | Giustino, Feliciano |
| author_GND | (DE-588)108050625X |
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| author_role | aut |
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| author_variant | f g fg |
| building | Verbundindex |
| bvnumber | BV041858065 |
| classification_rvk | UL 2000 UN 1555 UP 9000 |
| ctrlnum | (OCoLC)881658358 (DE-599)BSZ403679427 |
| dewey-full | 620.1 |
| dewey-hundreds | 600 - Technology (Applied sciences) |
| dewey-ones | 620 - Engineering and allied operations |
| dewey-raw | 620.1 |
| dewey-search | 620.1 |
| dewey-sort | 3620.1 |
| dewey-tens | 620 - Engineering and allied operations |
| discipline | Physik |
| edition | 1. ed. |
| format | Book |
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| id | DE-604.BV041858065 |
| illustrated | Illustrated |
| indexdate | 2024-07-10T01:07:04Z |
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| isbn | 9780199662432 0199662436 9780199662449 |
| language | English |
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| spelling | Giustino, Feliciano Verfasser (DE-588)108050625X aut Materials modelling using density functional theory properties and predictions Feliciano Giustino 1. ed. Oxford Oxford Univ. Press 2014 XIV, 286 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Quantenmechanik (DE-588)4047989-4 gnd rswk-swf Festkörperspektroskopie (DE-588)4226322-0 gnd rswk-swf Dichtefunktionalformalismus (DE-588)4258514-4 gnd rswk-swf Festkörperspektroskopie (DE-588)4226322-0 s Dichtefunktionalformalismus (DE-588)4258514-4 s Quantenmechanik (DE-588)4047989-4 s DE-604 Digitalisierung UB Regensburg - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027302360&sequence=000003&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis Digitalisierung UB Regensburg - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027302360&sequence=000004&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA Klappentext |
| spellingShingle | Giustino, Feliciano Materials modelling using density functional theory properties and predictions Quantenmechanik (DE-588)4047989-4 gnd Festkörperspektroskopie (DE-588)4226322-0 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd |
| subject_GND | (DE-588)4047989-4 (DE-588)4226322-0 (DE-588)4258514-4 |
| title | Materials modelling using density functional theory properties and predictions |
| title_auth | Materials modelling using density functional theory properties and predictions |
| title_exact_search | Materials modelling using density functional theory properties and predictions |
| title_full | Materials modelling using density functional theory properties and predictions Feliciano Giustino |
| title_fullStr | Materials modelling using density functional theory properties and predictions Feliciano Giustino |
| title_full_unstemmed | Materials modelling using density functional theory properties and predictions Feliciano Giustino |
| title_short | Materials modelling using density functional theory |
| title_sort | materials modelling using density functional theory properties and predictions |
| title_sub | properties and predictions |
| topic | Quantenmechanik (DE-588)4047989-4 gnd Festkörperspektroskopie (DE-588)4226322-0 gnd Dichtefunktionalformalismus (DE-588)4258514-4 gnd |
| topic_facet | Quantenmechanik Festkörperspektroskopie Dichtefunktionalformalismus |
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