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Beteilige Person:	Prasad, Rajendra (VerfasserIn)
Format:	Buch
Sprache:	Englisch
Veröffentlicht:	Boca Raton ; London ; New York CRC Press [2014]
Schlagwörter:	Festkörper Elektronenstruktur Electronic structure. Lehrbuch
Links:	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
Umfang:	xxi, 447 Seiten Illustrationen, Diagramme
ISBN:	9781466504684

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Datensatz im Suchindex

DE-BY-UBR_call_number	8418/UP 3600 P911 86/VE 5300 P911
DE-BY-UBR_katkey	5574237
DE-BY-UBR_location	UB Handapparat Physik Prof. Schäfer UB Lesesaal Chemie / Pharmazie
DE-BY-UBR_media_number	TEMP12562132 069040049079
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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 КЪЧБЗЬ 6000 Broken Sound Parkway Suite 3OO, Boca Raton, FL ÎÎ 7Ί 1 Third Avenue íNíew York. MY T0O1 7 2 Park Square, Milton Park Abingcton, Oxon OX 14 4RN, UK I 504684 С
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title	Electronic structure of materials
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