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Electronic Structure of Materials [Kietas viršelis]

(Jawaharlal Nehru University)
  • Formatas: Hardback, 469 pages, aukštis x plotis: 234x156 mm, weight: 771 g, 6 Tables, black and white; 200 Illustrations, black and white
  • Išleidimo metai: 23-Jul-2013
  • Leidėjas: CRC Press Inc
  • ISBN-10: 1466504684
  • ISBN-13: 9781466504684
Kitos knygos pagal šią temą:
Electronic Structure of MaterialsDidesnis paveikslėlis
  • Formatas: Hardback, 469 pages, aukštis x plotis: 234x156 mm, weight: 771 g, 6 Tables, black and white; 200 Illustrations, black and white
  • Išleidimo metai: 23-Jul-2013
  • Leidėjas: CRC Press Inc
  • ISBN-10: 1466504684
  • ISBN-13: 9781466504684
Kitos knygos pagal šią temą:
Pastovi nuoroda: https://www.kriso.lt/db/9781466504684.html
Raktažodžiai:
"This book is a compilation of lecture notes from a course on the electronic structure of materials targeted at students in physics and materials science. The book covers the fundamentals of electronic structure, methods to calculate the electronic structure of solids, calculation of some properties, and some applications. It presents the fundamentals of electronic structure and its important applications to a wide variety of materials with emphasis on materials of current interest. This book shows how materials can be understood based on the basic principles of physics. Some basic knowledge of quantum mechanics, statistical mechanics, and condensed matter physics is recommended"--

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 advanced undergraduate and graduate students understand electronic structure methods and enables them to use these techniques in their work.

Developed from the author’s lecture notes, this classroom-tested book takes a microscopic view of materials as composed of interacting electrons and nuclei. It 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 half illustrates applications of the methods to various materials, including crystalline solids, disordered substitutional alloys, amorphous solids, nanoclusters, nanowires, graphene, topological insulators, battery materials, spintronic materials, and materials under extreme conditions.

Every chapter starts at a basic level and gradually moves to more complex topics, preparing students for more advanced work in the field. End-of-chapter exercises also help students get a sense of numbers and visualize the physical picture associated with the problem. Students are encouraged to practice with the electronic structure calculations via user-friendly software packages.

Recenzijos

"This book gives an excellent introduction to the electronic structure of materials for newcomers to the field. very useful as a source of fundamental knowledge for theoretical calculations. I can recommend this book without hesitation to all interested in electronic structure of materials, particularly to those entering the field. It is written at a level appropriate to advanced undergraduate and graduate students. Also, it is a good book for researchers with a chemistry, physics, or materials background." MRS Bulletin, Volume 39, August 2014

Preface xiii
Author xvii
Symbols xix
Abbreviations xxi
1 Introduction
1(10)
Further Reading
8(3)
2 Quantum Description of Materials
11(30)
2.1 Introduction
11(1)
2.2 Born-Oppenheimer Approximation
12(6)
2.3 Hartree Method
18(6)
2.3.1 Interpretation of εi
23(1)
2.4 Hartree-Fock (H-F) Method
24(6)
2.4.1 Interpretation of εi: Koopmans' Theorem
30(1)
2.5 Configuration Interaction (CI) Method
30(1)
2.6 Application of Hartree Method to Homogeneous Electron Gas (HEG)
30(3)
2.7 Application of H-F Method to HEG
33(4)
2.8 Beyond the H-F Theory for HEG
37(4)
2.8.1 Correlation Energy
37(1)
Exercises
38(1)
Further Reading
39(2)
3 Density Functional Theory
41(26)
3.1 Introduction
41(2)
3.2 Thomas-Fermi Theory
43(3)
3.3 Screening: An Application of Thomas-Fermi Theory
46(3)
3.4 Hohenberg-Kohn Theorems
49(3)
3.5 Derivation of Kohn-Sham (KS) Equations
52(3)
3.6 Local Density Approximation (LDA)
55(2)
3.7 Comparison of the DFT with the Hartree and H-F Theories
57(1)
3.8 Comments on the KS Eigenvalues and KS Orbitals
57(2)
3.9 Extensions to Magnetic Systems
59(1)
3.10 Performance of the LDA/LSDA
60(1)
3.11 Beyond LDA
61(3)
3.11.1 Generalized Gradient Approximations (GGAs)
61(1)
3.11.2 LDA + U Method
62(1)
3.11.3 Self-Interaction Correction (SIC) Method
63(1)
3.11.4 GW Method
63(1)
3.12 Time-Dependent Density Functional Theory (TDDFT)
64(3)
Exercises
65(1)
Further Reading
66(1)
4 Energy Band Theory
67(28)
4.1 Introduction
67(1)
4.2 Crystal Potential
68(1)
4.3 Bloch's Theorem
69(4)
4.4 Brillouin Zone (BZ)
73(3)
4.5 Spin-Orbit Interaction
76(4)
4.6 Symmetry
80(2)
4.7 Inversion Symmetry, Time Reversal, and Kramers' Theorem
82(2)
4.8 Band Structure and Fermi Surface
84(3)
4.9 Density of States, Local Density of States, and Projected Density of States
87(3)
4.10 Charge Density
90(2)
4.11 Brillouin Zone Integration
92(3)
Exercises
92(2)
Further Reading
94(1)
5 Methods of Electronic Structure Calculations I
95(30)
5.1 Introduction
95(1)
5.2 Empty Lattice Approximation
95(3)
5.3 Nearly Free Electron (NFE) Model
98(5)
5.4 Plane Wave Expansion Method
103(1)
5.5 Tight-Binding Method
104(6)
5.6 Hubbard Model
110(1)
5.7 Wannier Functions
111(1)
5.8 Orthogonalized Plane Wave (OPW) Method
112(2)
5.9 Pseudopotential Method
114(11)
Exercises
121(2)
Further Reading
123(2)
6 Methods of Electronic Structure Calculations II
125(26)
6.1 Introduction
125(2)
6.2 Scattering Approach to Pseudopotential
127(6)
6.3 Construction of First-Principles Atomic Pseudopotentials
133(4)
6.4 Secular Equation
137(5)
6.5 Calculation of the Total Energy
142(2)
6.6 Ultrasoft Pseudopotential and Projector-Augmented Wave Method
144(1)
6.7 Energy Cutoff and k-Point Convergence
145(1)
6.8 Nonperiodic Systems and Supercells
146(5)
Exercises
149(1)
Further Reading
150(1)
7 Methods of Electronic Structure Calculations III
151(28)
7.1 Introduction
151(1)
7.2 Green's Function
151(8)
7.3 Perturbation Theory Using Green's Function
159(4)
7.4 Free Electron Green's Function in Three Dimensions
163(3)
7.5 Korringa-Kohn-Rostoker (KKR) Method
166(4)
7.6 Linear Muffin-Tin Orbital (LMTO) Method
170(2)
7.7 Augmented Plane Wave (APW) Method
172(2)
7.8 Linear Augmented Plane Wave (LAPW) Method
174(2)
7.9 Linear Scaling Methods
176(3)
Exercises
177(1)
Further Reading
178(1)
8 Disordered Alloys
179(30)
8.1 Introduction
179(1)
8.2 Short- and Long-Range Order
180(1)
8.3 An Impurity in an Ordered Solid
181(3)
8.4 Disordered Alloy: General Theory
184(10)
8.5 Application to the Single Band Tight-Binding Model of Disordered Alloy
194(2)
8.6 Muffin-Tin Model: KKR-CPA
196(6)
8.7 Application of the KKR-CPA: Some Examples
202(4)
8.7.1 Density of States
202(1)
8.7.2 Complex Energy Bands
203(2)
8.7.3 Fermi Surface
205(1)
8.8 Beyond CPA
206(3)
Exercises
207(1)
Further Reading
208(1)
9 First-Principles Molecular Dynamics
209(24)
9.1 Introduction
209(1)
9.2 Classical MD
210(2)
9.3 Calculation of Physical Properties
212(2)
9.4 First-Principles MD: Born-Oppenheimer Molecular Dynamics (BOMD)
214(1)
9.5 First-Principles MD: Car-Parrinello Molecular Dynamics (CPMD)
215(5)
9.6 Comparison of the BOMD and CPMD
220(1)
9.7 Method of Steepest Descent
220(1)
9.8 Simulated Annealing
221(2)
9.9 Hellmann-Feynman Theorem
223(2)
9.10 Calculation of Forces
225(5)
9.11 Applications of the First-Principles MD
230(3)
Exercises
230(1)
Further Reading
231(2)
10 Materials Design Using Electronic Structure Tools
233(8)
10.1 Introduction
233(1)
10.2 Structure-Property Relationship
234(1)
10.3 First-Principles Approaches and Their Limitations
234(1)
10.4 Problem of Length and Time Scales: Multiscale Approach
235(2)
10.5 Applications of the First-Principles Methods to Materials Design
237(4)
11 Amorphous Materials
241(14)
11.1 Introduction
241(1)
11.2 Pair Correlation and Radial Distribution Functions
242(1)
11.3 Structural Modeling
243(2)
11.4 Anderson Localization
245(3)
11.5 Structural Modeling of Amorphous Silicon and Hydrogenated Amorphous Silicon
248(7)
Exercises
252(1)
Further Reading
253(2)
12 Atomic Clusters and Nanowires
255(26)
12.1 Introduction
255(2)
12.2 Jellium Model of Atomic Clusters
257(2)
12.3 First-Principles Calculations of Atomic Clusters
259(11)
12.3.1 Ground-State Structures of Silicon and Hydrogenated Silicon Clusters
260(6)
12.3.2 Photoabsorption Spectra
266(2)
12.3.3 Carbon Clusters
268(2)
12.4 Nanowires
270(11)
12.4.1 Peierls Distortion
271(1)
12.4.2 Jellium Model of Nanowire
272(5)
12.4.3 First-Principles Calculations
277(1)
Exercises
278(1)
Further Reading
278(3)
13 Surfaces, Interfaces, and Superlattices
281(16)
13.1 Introduction
281(1)
13.2 Geometry of Surfaces
282(1)
13.3 Surface Electronic Structure
283(5)
13.3.1 Surface States
284(2)
13.3.2 First-Principles Calculations of Surface States
286(2)
13.4 Surface Relaxation and Reconstruction
288(2)
13.5 Interfaces
290(2)
13.5.1 Band Offsets in Heterojunctions
290(2)
13.6 Superlattices
292(5)
Exercises
295(1)
Further Reading
296(1)
14 Graphene and Nanotubes
297(20)
14.1 Introduction
297(1)
14.2 Graphene
297(10)
14.2.1 Structure and Bands
297(7)
14.2.2 Dirac Fermions, Pseudospin, and Chirality
304(3)
14.3 Carbon Nanotubes
307(10)
Exercises
314(1)
Further Reading
315(2)
15 Quantum Hall Effects and Topological Insulators
317(22)
15.1 Introduction
317(1)
15.2 Classical Hall Effect
317(4)
15.3 Landau Levels
321(3)
15.4 Integer and Fractional Quantum Hall Effects (IQHE and FQHE)
324(4)
15.5 Quantum Spin Hall Effect (QSHE)
328(2)
15.6 Topological Insulators
330(9)
Exercises
337(2)
16 Ferroelectric and Multiferroic Materials
339(18)
16.1 Introduction
339(1)
16.2 Polarization
340(5)
16.3 Born Effective Charge
345(1)
16.4 Ferroelectric Materials
346(5)
16.5 Multiferroic Materials
351(6)
Exercises
354(1)
Further Reading
355(2)
17 High-Temperature Superconductors
357(12)
17.1 Introduction
357(1)
17.2 Cuprates
358(7)
17.3 Iron-Based Superconductors
365(4)
Exercises
367(1)
Further Reading
368(1)
18 Spintronic Materials
369(16)
18.1 Introduction
369(1)
18.2 Magnetic Multilayers
370(5)
18.3 Half-Metallic Ferromagnets
375(5)
18.4 Dilute Magnetic Semiconductors
380(5)
Exercises
383(1)
Further Reading
383(2)
19 Battery Materials
385(14)
19.1 Introduction
385(2)
19.2 LiMnO2
387(8)
19.3 LiMn2O4
395(4)
Exercises
398(1)
20 Materials in Extreme Environments
399(10)
20.1 Introduction
399(1)
20.2 Materials at High Pressures
400(3)
20.3 Materials at High Temperatures
403(6)
Exercises
407(1)
Further Reading
407(2)
Appendix A Electronic Structure Codes 409(2)
Appendix B List of Projects 411(2)
Appendix C Atomic Units 413(2)
Appendix D Functional, Functional Derivative, and Functional Minimization 415(2)
Appendix E Orthonormalization of Orbitals in the Car-Parrinello Method 417(4)
Appendix F Sigma (σ) and Pi (π) Bonds 421(2)
Appendix G sp, sp2, and sp3 Hybrids 423(2)
References 425(18)
Index 443
Rajendra Prasad is a professor of physics at the Indian Institute of Technology (IIT) Kanpur. He received a PhD in physics from the University of Roorkee (now renamed as IIT Roorkee) and completed postdoctoral work at Northeastern University. Dr. Prasad is a fellow of the National Academy of Sciences, India. Spanning over four decades, his research work focuses on the electronic structure of metals, disordered alloys, atomic clusters, transition metal oxides, ferroelectrics, multiferroics, and topological insulators.