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Harrison W.A. — Elementary electronic structure
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Название: Elementary electronic structure
Автор: Harrison W.A.
Аннотация: This text presents an account of analytic electronic structure, to be distinguished from computational electronic structure. Both are based upon a one-electron approximation, local-density theory, and the determination of the quantum-mechanical electronic states. They both seek to predict the properties of the resulting solids, or molecules on the basis of these states.In the computational mode, the minimum number of approximations are used, and numerical solutions are sought. Here we seek instead to focus on the most important aspects of the solution, making what approximations are necessary in order to proceed analytically and obtain formulae for the properties. This reducing of the problem to basics is almost always less accurate that the computational solution, but has the advantage that it displays the dependence of any property on the parameters of the system. It gives us an understanding of the property in a sense that a numerical solution, or a direct measurement, cannot.
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Рубрика: Физика /
Серия: Библиотека «Математическое просвещение»
Статус предметного указателя: Готов указатель с номерами страниц
ed2k: ed2k stats
Год издания: 1999
Количество страниц: 819
Добавлена в каталог: 19.03.2006
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Предметный указатель
Scattering, alloys of semiconductors 304ff
Scattering, defects in simple metals 474
Scattering, electrons in liquids 507
Scattering, normal and Umklapp 479
Scattering, phase shifts 628
Scattering, phonons in semiconductors 290ff
Scattering, phonons in simple metals 479
Schottky barrier 747
Schroedinger equation 4
Schroedinger Equation, radial 446 481 482
screening 287ff
Screening, Debye — Hlickel 289
Screening, Energy — Wavenumber Characteristic 485
Screening, Fermi — Thomas 289 457ff 485
Screening, interatomic interactions, simple metals 491
Screening, pseudopotentials in simple metals 456
Screening, quantum 462 463 485
Screw-axis symmetry 56 125 190 276
Second moment of bands 94ff
Second moment of bands, Friedel Model 560ff
Second-neighbor coupling 20 558
Second-neighbor interactions, ionic crystals 558
Second-order susceptibility 152ff
Selenium 752—754
Self-Interaction Corrections 597ff
Semiconductors, adsorption of atoms 749ff
Semiconductors, alloys 294ff 322pr
Semiconductors, ball-and-stick model for forces 137
Semiconductors, bond length, table 60
Semiconductors, bond length, trends 85ff
Semiconductors, Bond-Orbital Approximation 70ff
Semiconductors, cohesive energy 70ff
Semiconductors, Coulomb effects 69
Semiconductors, covalency 63
Semiconductors, crystal structure 53ff
Semiconductors, d-state role 672ff
Semiconductors, dangling hybrids 314
Semiconductors, defects 313ff
Semiconductors, dielectric function 289 459
Semiconductors, dielectric properties 142ff
Semiconductors, diffusion 322
Semiconductors, direct and indirect gaps 224
Semiconductors, effective masses 226ff
Semiconductors, elastic constants 108ff
Semiconductors, electron-phonon interaction 255ff
Semiconductors, electrooptic effect 174
Semiconductors, energy bands 179ff
Semiconductors, energy bands, full bands, figure 204 205
Semiconductors, energy gap 64
Semiconductors, essential electronic structure 32 33
Semiconductors, force constants 86
Semiconductors, force constants, models 131ff
Semiconductors, graphitic distortion 110 113ff
Semiconductors, Gruneisen constant 89ff
Semiconductors, impurity states 307
Semiconductors, infra-red absorption 175ff
Semiconductors, interfaces 738ff
Semiconductors, interfaces with metals 747
Semiconductors, internal displacements 113ff 161ff
Semiconductors, ionicity 142 143
Semiconductors, long-range forces 134
Semiconductors, Madelung potential 82
Semiconductors, metallic energy 63
Semiconductors, parameters for electronic structure 60
Semiconductors, polar 34 61ff
Semiconductors, polarity 62
Semiconductors, polarons 210ff
Semiconductors, promotion energy 70—73
Semiconductors, pseudopotential theory for 508ff
Semiconductors, reconstruction 50 715 731ff
Semiconductors, scattering, alloys 304ff
Semiconductors, scattering, electron-phonon 290ff
Semiconductors, surfaces 49 50
Semiconductors, surfaces, energy 715ff
Semiconductors, surfaces, reconstruction 715 731ff
Semiconductors, transverse charge 161ff
Semiconductors, valence-band maximum 214ff 240ff
Semiconductors, vibrational modes 120ff
Semiconductors, vibrational modes, optical mode frequency table 211
Semiconductors, vibrational modes, summary 130
Semiconductors, volume dependence of energy 84ff
Semimetals 771
Shear constants see “Elastic constants”
Shell model (interatomic interaction) 132
Shockley — Read recombination (radiationless) 321
Sigma states 22
Silicon see “Semiconductors”
Silicon dioxide 399ff
Silicon dioxide, angular forces 411ff
Silicon dioxide, cohesive energy 406ff
Silicon dioxide, crystal structure 400ff
Silicon dioxide, dielectric properties 418ff
Silicon dioxide, elasticity 414ff
Silicon dioxide, energy bands 421ff
Silicon dioxide, force constant 410ff
Silicon dioxide, summary of study 424
Silicon dioxide, transverse charge 419
Silicon dioxide, vibrational frequencies 417
Silicon diphosphide 430ff
Silicon, liquid 35
Silicon, vibration spectrum (figure) 124
Simple metals, alloys 513ff
Simple metals, bonding properties 483ff
Simple metals, bulk modulus 443 494 496
Simple metals, cohesive energy 440ff
Simple metals, crystal structures 435ff
Simple metals, elastic constants 488
Simple metals, electronic structure, history 434
Simple metals, free-electron energy 449ff
Simple metals, Gruneisen constant 499 500
Simple metals, interatomic interactions 490
Simple metals, interfaces with semiconductors 747
Simple metals, liquid metals 504ff
Simple metals, Madelung energy 450
Simple metals, surface energy 716ff
Simple metals, vibrational frequencies 483ff 500ff
Simple metals, work functions 729 730
Skewness, semiconductors 65
Slater — Koster tables 546
Soft modes 372
Solid-State Table, at end of book for organizing solids 34
Sound, speed, semiconductors 125
Sound, speed, simple metals 483ff 500ff
sp-hybrid see “Hybrids”
sp-hybrids see “Hybrid states”
Special points, in the BZ 348ff 709ff
Spherical Bessel functions 537 762
Spherical harmonics 6 762 774
Spin-bag, cuprates 712
Spin-density wave 709
Spin-orbit coupling 199ff
Spin-orbit coupling, effect on deformation potentials 267ff
Spin-orbit coupling, effect on magnetic moments 590
Spin-orbit coupling, f-shell metals 607 608 622
Spin-orbit coupling, matrix elements 200
Spin-orbit coupling, strain-layer superlattices 747
Spin-orbit coupling, table of parameters 201
Spin-orbit coupling, valence-band splitting 201ff 240ff
Stacking fault 489
Static dielectric susceptibility, ionic crystals 395ff
Static dielectric susceptibility, semiconductors, table 211
Static dielectric susceptibility, semiconductors, theory 165ff
Static dielectric susceptibility, silicon dioxide 420
Static effective charge see “Effective charge”
Stoichiometry 401
Strain-layer superlattices 745ff
Strains, elastic 108ff
Strains, elastic, effects on dielectric properties 170ff
Structure see “Crystal structure”
Structure factors 456
Structure factors, liquids 504ff
Structure factors, phonons 476
Subbands, for thin layers 719
Sulfates 425ff
Sulfur 752—754
Supercell calculations 319
Superconductivity 481 711ff 774
Surface energies, ionic crystals 716
Surface energies, semiconductors 715
Surface energies, simple metals 716ff
Surfaces 49 714ff
Surfaces, adsorption of atoms on 749ff
Surfaces, interaction between 723
susceptibility see “Dielectric susceptibility” and “Magnetic susceptibility”
Symmetry, arguments for energy bands 189
Symmetry, broken 595 640
Symmetry, ignoring to advantage 760 777
Symmetry, implications for deformation potentials 255
Symmetry, impurity states, use for 309
Symmetry, operations 154
Symmetry, optical matrix elements 227 228
Symmetry, screw-axis 55 125 190
Tellurium 752—754
Ten-electron compounds see “Ionic crystals”
Ten-electron compounds, susceptibility 385 398ff
Term values (atomic) 7
Term values (atomic), Hartree — Fock vs. ionization potentials 10 676
Term values (atomic), Hartree — Fock vs. LDA 195 675 676
Term values (atomic), table for d-states 645 674 695
Term values (atomic), table for f-states (actinides) 683
Term values (atomic), table for s- and p-states 9
Thallium arsenic selenide 429 769
Theoretical alchemy 34
Theoretical alchemy, applied to and the central hydrides 51 780ff
Theoretical alchemy, ionic compounds 328
Theoretical alchemy, semiconductor surfaces 734 735
Thermal expansion coefficient 92
Thomas — Fermi theory 457ff (see also “Fermi — Thomas theory”)
Tight-Binding Method 12
Titanates 692
Transition rates 38 39
Transition-metals 530ff
Transition-metals, 592pr
Transition-metals, alloys 578ff
Transition-metals, atomic series 8 10
Transition-metals, bulk modulus 574 575
Transition-metals, cohesion 569
Transition-metals, compounds 47 48 641ff
Transition-metals, compounds, bulk modulus 66
Transition-metals, compounds, cohesion 647 667
Transition-metals, compounds, correlation energy 668
Transition-metals, compounds, cuprates 704ff
Transition-metals, compounds, dioxides 688
Transition-metals, compounds, energy bands 652ff
Transition-metals, compounds, energy gap 647
Transition-metals, compounds, interfaces with semiconductors 747
Transition-metals, compounds, metal-insulator transition 670
Transition-metals, compounds, octet compounds 647
Transition-metals, compounds, parameters for 642ff
Transition-metals, compounds, parameters for, tables 644 645 660 661
Transition-metals, compounds, perovskites, trioxides 692ff
Transition-metals, compounds, summary of electronic structure 652
Transition-metals, core radii 539 573 574
Transition-metals, density of states 552ff
Transition-metals, elastic constants 584ff
Transition-metals, electronic structure of metal 45
Transition-metals, energy bands 545ff
Transition-metals, Fermi surface and density of states 550ff
Transition-metals, ferromagnetism 586ff
Transition-metals, Gruneisen constant 575 576
Transition-metals, impurity levels in semiconductors 745
Transition-metals, interatomic interactions 582ff
Transition-metals, parameters for table 539
Transition-metals, pseudopotential 532
Transition-metals, pseudopotential, local approximation 541
Transition-metals, structure determination 576ff
Transition-metals, volume-dependent energy 571ff
Translational symmetry 57
Transverse charge, fluorite 398pr
Transverse charge, ionic crystals 392ff
Transverse charge, ionic crystals, table 391
Transverse charge, semiconductors 161ff
Transverse charge, silicon dioxide 419
Twist distortion of semiconductors 111ff
Type-II band line-up 744
U-values, d-states 46
U-values, defined 10
U-values, table, s, p-states 9
Ungerade symmetry 26
Unitary matrices 73 95
United-atom model 780
Units, and film 2
Universal tight-binding parameters 24 194
Unrestricted Hartree — Fock 595ff
Vacancy, semiconductors 314ff
Vacancy, simple metals 489
Vacuum level 215
Valence band 64
Valence band, maximum, formula 215
Valence band, maximum, table 215
Valence band, spin-orbit splitting 201ff 240ff
Valence force fields see “Force constants”
Van der Waals interaction 354 761 765ff
Van Vleck term in magnetic susceptibility 159 160
Variational calculation, for tight-binding states 17
Vegard’s Law 298 523
Vibrational frequencies see also “Optical vibrational modes”
Vibrational frequencies, cuprates 711 713pr
Vibrational frequencies, one-dimensional chain 121ff
Vibrational frequencies, semiconductors 120ff
Vibrational frequencies, semiconductors, summarized 130
Vibrational frequencies, silicon dioxide 417ff
Vibrational frequencies, simple metals 486ff 500ff 529pr
Virial Theorem applied to d-states 43
Virial Theorem applied to d-states, inert-gas solids 762
Virial Theorem applied to d-states, ionic crystals 354
Virial Theorem applied to d-states, semiconductors 66
Virtual crystal 304
Vitreous silica 400 403
Volume-dependence of energy, actinide compounds 682ff
Volume-dependence of energy, actinides 619ff
Volume-dependence of energy, ionic crystals 350ff 361ff 374ff
Volume-dependence of energy, rare earths 616ff
Volume-dependence of energy, semiconductors 84
Volume-dependence of energy, simple metals 492ff
Volume-dependence of energy, transition metals 571ff
Volume-dependence of energy, transition-metal compounds 661ff
Wannier functions 213
wavefunction 1
Wavefunction, for semiconductor bands 198
Wavenumber, k 2 18
Wavenumber, k, lattice 183
Wavenumber, k, solids 180ff
Wigner — Seitz sphere 554
Work functions 40
Work functions, metals 729 730
Work functions, semiconductors 728 (see also “Photothreshold”)
Wurtzite structure 57
Wurtzite structure, semiconductors with structure 60
Zen’s law 523 580
Zincblende structure 53ff
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