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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
Dielectric susceptibility, ionic crystals, optical 379ff
Dielectric susceptibility, ionic crystals, static 395ff
Dielectric susceptibility, ionic crystals, ten-electron compounds 398pr
Dielectric susceptibility, semiconductors 147
Dielectric susceptibility, semiconductors, effect on band line-ups at interfaces 741
Dielectric susceptibility, semiconductors, effects of strain 170ff
Dielectric susceptibility, semiconductors, hexagonal BN 178pr
Dielectric susceptibility, semiconductors, imaginary part 252
Dielectric susceptibility, semiconductors, local-field effects 388
Dielectric susceptibility, semiconductors, static 165ff
Dielectric susceptibility, semiconductors, Table, homopolar 148 211
Dielectric susceptibility, semiconductors, Table, polar 149 211
Dielectric susceptibility, silicon dioxide 418ff
Dielectric susceptibility, static see “Static dielectric susceptibility”
Diffraction, electrons by lattice 465
Diffusion, atomic in semiconductors 322
Dipoles, bond 143
Dirac notation 3
Direct-gap semiconductors 224
Divalent compounds see “Ionic crystals”
Divalent compounds, susceptibility 384
Donor states 307
Donor states, deep 309
Doping, cuprates 710
Doping, fullerenes 774
Doping, semiconductors 187 300
Dynamic charge see “Transverse charge”
EELS spectra 578
Effective charge, BN (hexagonal), 105pr
Effective charge, ionic crystals 345 389ff
Effective charge, piezoelectric charge, 169 170
Effective charge, semiconductors, 82 145 146
Effective charge, transition metals 553
Effective charge, transverse, 161ff 392ff 398pr 419
Effective interaction between atoms 490
Effective masses, semiconductors 226ff
Effective masses, semiconductors, light and heavy hole 230
Effective masses, semiconductors, longitudinal and transverse 233
Effective masses, semiconductors, matching wavefunctions at interfaces 739ff
Effective masses, semiconductors, table 229
Effective transverse charge see “Transverse charge”
Eigenvalues and eigenfunctions 4
EL2 center 312
Elastic constants 108ff (see also “Bulk modulus”)
Elastic constants, effects of metallization and polarity 118ff
Elastic constants, electrostatic contributions 701ff
Elastic constants, grip contribution in perovskites 701
Elastic constants, ionic crystals 366ff 375ff
Elastic constants, semiconductors 108ff
Elastic constants, silicon dioxide 414ff
Elastic constants, simple metals 488ff
Elastic constants, transition metals 586ff
Elastooptic effect 170ff
Electric displacement 152
Electron affinity, metals 729
Electron affinity, semiconductors 728
Electron scattering see “Scattering”
Electron-phonon interaction, cuprates 711
Electron-phonon interaction, dimensionless coupling constant 480
Electron-phonon interaction, effect of spin-orbit coupling 267
Electron-phonon interaction, optical modes 279
Electron-phonon interaction, perovskites 703ff
Electron-phonon interaction, piezoelectric 278ff
Electron-phonon interaction, scattering calculation 290ff
Electron-phonon interaction, screening in semiconductors 287ff
Electron-phonon interaction, semiconductors 255ff
Electron-phonon interaction, simple metals 476ff
Electrooptic effect 174
Electrostatic effects see “Madelung”
Electrostatic effects, electron-phonon interaction 256
Electrostatic effects, molecular crystals 767—769
Electrostatic effects, polar crystals 278
Electrostatic effects, vibration frequencies, metals 487
Empty-core pseudopotentials 39 445ff
Empty-core pseudopotentials, core radii calculation 481pr
Empty-core pseudopotentials, fit to spacing in metal 493
Empty-core pseudopotentials, illustrative figure 40 447
Empty-core pseudopotentials, rare earths 617
Empty-core pseudopotentials, simple metals, table 453
Empty-core pseudopotentials, transition metals, determination 572ff
Empty-core pseudopotentials, transition metals, plot 573
Empty-core pseudopotentials, transition metals, table 539 574
energy bands see “Energy gap”
Energy bands, 592pr
Energy bands, , one dimension 19 750pr
Energy bands, band width see “Band width”
Energy bands, carbyne 213pr
Energy bands, cellular method 554
Energy bands, chromium nitride 651
Energy bands, core states 559
Energy bands, cuprates 706ff
Energy bands, d-bands 545ff 592pr
Energy bands, f-shell metals 603
Energy bands, free-electron, fitting 19 190 193
Energy bands, graphite 213pr
Energy bands, line-ups at interfaces 741ff
Energy bands, Orthogonalized-Plane-Wave method 532ff
Energy bands, perovskites 697
Energy bands, pseudopotential method 463ff 532
Energy bands, semiconductors 179ff
Energy bands, semiconductors, alloys 304
Energy bands, semiconductors, bowing 305
Energy bands, semiconductors, figure for full bands 204 205
Energy bands, semiconductors, formulae 196
Energy bands, semiconductors, simplest representation 186
Energy bands, semiconductors, tight-binding bands 188ff
Energy bands, semiconductors, trends with polarity and metallicity 203—206
Energy bands, semiconductors, values for CdTe 197
Energy bands, semiconductors, wavefunctions 198
Energy bands, silicon dioxide 421ff
Energy bands, transition metals 545ff
Energy bands, transition-metal compounds 652ff
Energy gap, Coulomb enhancement 206ff 341 423
Energy gap, dependence on volume 259
Energy gap, fullerenes 774
Energy gap, indirect 223ff
Energy gap, inert-gas solid 762
Energy gap, ionic crystals 332ff 351pr
Energy gap, ionic crystals, Coulomb corrections 333
Energy gap, ionic crystals, table 333 335
Energy gap, negative 240 241
Energy gap, perovskites 694
Energy gap, semiconductors 64 223 224
Energy gap, semiconductors, table 216
Energy gap, silicon dioxide 423
Energy gap, transition-metal compounds 647
Energy of substitution 300ff (see also “Heat of solution”)
Energy-level diagram, elemental semiconductor 70
Energy-level diagram, molecules 1 25 29
Energy-level diagram, polar semiconductor 71
Energy-wavenumber characteristic 484
Energy-wavenumber characteristic, plot for aluminum 485
Enthalpy pf solution see “Heat of solution”
Equilibrium spacing see “Bond length”
EXAFS 299
Exchange energy, actinides 637 638
Exchange energy, free-electron gas 451
Exchange energy, transition metals 586ff
Excitons, cuprates 712
Excitons, inert-gas solids 763
Excitons, silicon dioxide 423
Extended Brillouin Zone 472
Extended Huckel theory 13 14 66 80 262 755ff 774
f-shell metals 6 (see also “Rare earths” and “Actinides”)
f-shell metals, band width 603
f-shell metals, compounds 680ff
f-shell metals, correlated states 46 593ff
f-shell metals, Coulomb repulsion 607ff
f-shell metals, coupling between 45 46 602ff
f-shell metals, d-states 610ff 683
f-shell metals, free-electron character 612
f-shell metals, local moments 6l3ff
f-shell metals, parameters for electronic structure 605
Face-centered-cubic lattice 54ff 435
Fermi energy, and wavenumber, one dimension 20
Fermi energy, and wavenumber, simple metals 438 439
Fermi surfaces, cuprates 706ff
Fermi surfaces, graphite 771
Fermi surfaces, simple metals 463ff
Fermi surfaces, transition metals 550ff
Fermi — Thomas approximation 457ff 485
Fermi — Thomas approximation, screening parameter 289 459
Fermi-liquid theory 434
Fermi’s Golden Rule see “Golden Rule”
ferromagnetism 586ff 638
Fluorite ( ), bonding properties 351pr 352pr
Fluorite ( ), effective transverse charge 392 395 398pr
Fluorite ( ), optical-mode vibrations 378pr
Force constants 86ff
Force constants, adjacent angles 138ff
Force constants, elastic constants for fee structure 499
Force constants, models for semiconductors 131ff
Force constants, silicon dioxide 410ff
Force constants, table, semiconductors 88
Form factors, pseudopotential 456
Formation energy of alloy 82 522ff 578ff
Fourth moment, of bands 101ff
Franck — Condon principle 210
Friedel Model 45 559ff 592pr
Friedel Model, f-shell metals 603ff
Friedel Model, figure 567
Friedel Model, for osmium, figure 555
Friedel Model, for transition-metal compounds 48 657
Friedel oscillations 463 544 585
Friedel oscillations, aliased 724
Friedel oscillations, antiferromagnetism 552
Friedel oscillations, between surfaces in metal slabs 724ff
Friedel oscillations, magnetic interactions 613
Friedel oscillations, multi-body forces 585
Friedel sum rule 628ff
Fullerenes 773—775
Gallium arsenide see “Semiconductors”
Gerade symmetry 26
Germania, 425 433pr
Germanium see “Semiconductors”
Germanium, optical absorption spectrum 222
Giant magnetoresistance 723ff
Golden Rule of quantum mechanics 38
Golden Rule of quantum mechanics, electron-phonon interaction 271 290ff
Golden Rule of quantum mechanics, impurity scattering in metals 474
Golden Rule of quantum mechanics, optical absorption in semiconductors 248ff
Golden Rule of quantum mechanics, phonons in metals 480
Golden Rule of quantum mechanics, semiconductor alloys 304
graphite 105pr 106pr
Graphite, -bonding 770ff
Graphite, -bands 213pr
Graphite, hybrids in 105pr 110
Graphite, prediction of structure 104
Graphitic distortion, semiconductors 110 113
Gruneisen constant, 758
Gruneisen constant, actinides 623
Gruneisen constant, boron 760
Gruneisen constant, ionic crystals 351 365
Gruneisen constant, semiconductors 89ff
Gruneisen constant, simple metals 499 500
Gruneisen constant, transition metals 575 576
GW-Method 209
Hamiltonian 4
Hamiltonian, matrix elements 18
harmonic oscillator 269
Hartree dielectric function 462
Hartree — Fock theory 5 327
Hartree — Fock theory, compared to local density theory 664ff
Hartree — Fock theory, corrections to 83 341 598
Hartree — Fock theory, self interactions 597
Hartree — Fock theory, simple metals, free-electron gas 450ff
Hartree — Fock theory, total energy in 15
Hartree — Fock theory, unrestricted 595ff
Heat of atomization see “Cohesive energy”
Heat of solution, semiconductors 294ff 322pr
Heat of solution, simple metals 514ff
Heat of solution, transition metals 578ff
Heavy-fermion systems 640
Heitler — London scheme 594
Heme group 775ff
Heterojunctions 294 738ff
Hexagonal close-packed structure 437
High- superconductors 704ff
Higher-order susceptibility 152ff 158 178pr
Holes in semiconductors 226
Holes in semiconductors, band shapes 237ff
Holes in semiconductors, dynamics 236
Holes in semiconductors, effective masses 229ff
Holes in semiconductors, light and heavy 230
Huckel theory see “Extended Huckel Theory”
Hund — Mulliken — Bloch scheme 593
Hund’s rule 47 587 613 637 680
Hybrid states, -hybrids, graphite 105pr 110
Hybrid states, -hybrids 57ff
Hybrid states, -hybrids, hybrid energy, defined 59
Hybrid states, -hybrids, table of hybrid energies 9
Hybrid states, d-states with free-electron states 43 531 535ff 563ff 598
Hybrid states, f-states with free-electron states 602ff
Hybrid states, figure illustrating sp-hybrids 28 31
Hybrid states, silicon dioxide 40
Hybrid states, sp-hybrids 27ff
Hydrogen systems, central hydrides 781
Hydrogen systems, heme group 775ff
Hydrogen systems, hydrocarbons 783
Hydrogen systems, molecule 780
Hydrogen systems, shared-hydrogen bonding 783
Impurities, semiconductors, heat of solution 294ff
Impurities, semiconductors, impurity states 307ff
Impurities, semiconductors, lattice distortions 296ff 322pr
Impurities, semiconductors, relaxation around 297
Impurities, semiconductors, transition metal 745
Impurities, simple metals, heats of solution 514ff
Impurities, simple metals, relaxation around 529pr
Independent-Ion Model 36 326ff
Indirect-gap semiconductors 224
Indirect-gap semiconductors, deformation potentials 263
Inert-gas solids 761
Infra-red absorption 175ff
insulators see “Ionic crystals”
Insulators, metal-insulator transition 670
Interatomic distance see “Bond length”
Interatomic interactions see “Overlap repulsion” and “Force constants”
Interatomic interactions, actinides 624
Interatomic interactions, ionic crystals 344
Interatomic interactions, rare earths 618
Interatomic interactions, semiconductors 79
Interatomic interactions, simple metals 489ff 495ff
Interatomic interactions, transition metals 582ff
Interatomic interactions, unphysical terms 496 583
Interatomic metallization 118ff
Interatomic metallization, carbyne 141pr
Interfaces in solids 738
Internal displacements, semiconductors 113ff
Internal displacements, semiconductors, dielectric properties 161ff
Internal displacements, semiconductors, piezoelectricity 168
Interstitials in semiconductors 317ff
Ionic crystals 324ff
Ionic crystals, basic electronic structure 36 324
Ionic crystals, Born model 339
Ionic crystals, bulk modulus 351 352pr 363ff
Ionic crystals, cohesive energy 336 363
Ionic crystals, Coulomb effects in bonding 372ff
Ionic crystals, covalent terms in the energy 344
Ionic crystals, dielectric properties 379ff
Ionic crystals, effective ionic charges 345 389ff
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