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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
Ionic crystals, elastic constants 366ff
Ionic crystals, elastic constants, coulomb corrections 375ff
Ionic crystals, energy bands 345ff
Ionic crystals, energy gap 333ff
Ionic crystals, energy gap, enhancement 341ff
Ionic crystals, Gruneisen constant 351 365
Ionic crystals, independent-ion model 326ff
Ionic crystals, lattice spacing (bond length) 330 361ff
Ionic crystals, overlap repulsion 350 354ff
Ionic crystals, polarizable ions 380
Ionic crystals, second-neighbor interactions 358
Ionic crystals, static dielectric constant 395ff
Ionic crystals, structure 329
Ionic crystals, surfaces 50 716 736
Ionic crystals, vibrational modes 369ff
Ionicity 142 143
Ionization potentials 10 676
Ionization potentials, central hydrides 782
Ionization potentials, inert-gas atoms 762
Ions, from alchemy 35
Jahn — Teller distortion 314
jj coupling 610
Jones Zone 508
Kohn effect 487
Kondo effect 639
Koopmans’ theorem 327
Langevan term in magnetic susceptibility 159
Lanthenides see “f-shell metals”
Lattice distance, semiconductors, insulators see “Bond length”
Lattice distance, simple metals see “Nearest-neighbor distance”
Lattice distance, transition metals see “Atomic sphere radius”
Lattice distortions see also “Impurities”
Lattice distortions in perovskites 702
Lattice vibrations see “Vibrational frequencies”
Lattice wavenumbers 181
LDA 5 194 354ff
LEED 715
Lennard — Jones interaction 67 767ff
Lindhard dielectric function 462 485
Linear combination of atomic orbitals 11
Linear thermal expansion see “Thermal expansion”
Liquids, silicon 35
Liquids, simple metal 504ff
Local density approximation 5 194 354ff
Local moments (magnetic) 47 598
Local moments (magnetic), rare earths 613ff
Local orbitals (Wannier functions) 213
Local pseudopotentials 445 533 540
Local-density theory 5 194 354ff
Local-field effects 152 387ff
Localization of electrons see “Correlated states”
Lone pairs 401 782
Long-range forces 104
Long-range forces, metals 585
Long-range forces, semiconductors 131ff
Low Energy Election Diffraction 715
LS coupling 609
Lyddane — Sachs — Teller relation 165
Madelung energy, Born model of ionic crystals 339
Madelung energy, constant, table 331
Madelung energy, energy, ionic crystals 329ff
Madelung energy, liquids 506
Madelung energy, perovskite crystals 701ff
Madelung energy, potential 82
Madelung energy, shear-constant predictions 367 375
Madelung energy, simple metals 449ff
Madelung energy, surfaces 716
Madelung energy, vibrational frequencies, metals 487
Magnesium telluride 372
Magnetic breakdown 235 473
Magnetic deflection of electrons 463
Magnetic metals 586ff
Magnetic metals, rare earths 614
Magnetic susceptibility, ferromagnets 590
Magnetic susceptibility, semiconductors 158ff
Many-body theory see “Correlation energy” and “Multi-atom forces”
Matching conditions, interfaces 739ff 741ff
Matching free-electron and tight-binding bands, metals 786pr
Matching free-electron and tight-binding bands, one dimension 19
Matching free-electron and tight-binding bands, semiconductors 191ff
Matrix elements, between d-states 542ff
Matrix elements, between f-states 602
Matrix elements, between p- and d-states 48 642ff 697
Matrix elements, between p- and f-states 642ff
Matrix elements, between p-states 23 24 646 655
Matrix elements, between s- and d-states 697
Matrix elements, between s- and p-states 22 23 24
Matrix elements, between s-states 22 23 24
Matrix elements, decomposition of 23 24 544ff
Matrix elements, distant neighbors 191
Matrix elements, from free-electron fit 19 192ff
Matrix elements, gradient, and of r 220
Matrix elements, mathematics of 73
Matrix elements, meaning 18
Matrix elements, optical electric fields 219 248
Matrix elements, phonons in simple metals 476ff
Matrix elements, size of neglected 52pr
Matrix elements, Slater — Koster tables with 544ff
Metal-induced gap states 744
Metal-insulator transition 670
Metallic energy, semiconductors, table 60
Metallicity 64
Metallicity, effective-mass effects 228
Metallicity, effects on bands 187 223
Metallization 64 75ff
Metallization, alloys, effects in 301
Metallization, bond length, effect on 85
Metallization, charge redistribution 106pr
Metallization, dielectric susceptibility, effect on 149ff
Metallization, force constant, effect on 87
Metallization, Griineisen constant, effect on 91
Metallization, interatomic 118ff
Metallization, interatomic, carbyne 141pr
Metallization, moments method 98
Metallization, silicon dioxide 407 411
Metallization, structure, effect on 100
Metals see “Simple metals” and “Transition metals”
Metals, simple 434ff
Metals, simplest case 16 750pr 751pr
Metals, surfaces 50 716ff
MgS, two structures 35
Molecular orbitals 11ff
Molten solids see “Liquids”
Moments method 93ff 578
Moments method, need for high moments 138
Muffin-tin potential 531
Muffin-tin potential, figure 536
Multi-atom forces 496 584 585 586
Multicenter bonds 754ff
NaCl see “Ionic crystals”
NaCl, basic electronic structure 36
Nearest-neighbor distance, alloys, simple metals 523
Nearest-neighbor distance, empty-core radius from 493
Nearest-neighbor distance, prediction, simple metals 751pr
Nearest-neighbor distance, semiconductors see “Bond length”
Nearest-neighbor distance, table, ionic crystals 330
Nearest-neighbor distance, table, metals 438
Nearest-neighbor distance, transition metals see “Atomic sphere radius”
Negative energy gaps 239 240
Negative-U center 322 733
Nesting of Fermi surfaces 552
Neutrality levels in semiconductors 744
Neutrality of atoms in solids 69 70
Niobates 692
Nitrides, f-shell metals 680ff (see also “Ionic crystals” and “Transition-metals (compounds)”)
Nitrogen molecule 24ff
Noble gases 761ff
Noble-metal halides see “Ionic crystals”
Noble-metal halides, susceptibility 384
Nonbonding bands 345 650 688
Nonorthogonality see “Overlap interaction”
Nonorthogonality, electron-phonon interaction 256 262ff
Normalization 3
Normalization, of -hybrids 58
One-electron approximation 5
Operators 3
Optical absorption 248
Optical absorption, formulae 251
Optical absorption, spectrum 217ff 248ff
Optical absorption, threshold 253pr
Optical dielectric constant see “Dielectric susceptibility”
Optical matrix elements 219 226ff 246ff.
Optical threshold, semiconductors 216ff 221
Optical vibrational modes 126ff
Optical vibrational modes, electron-phonon interaction 279
Optical vibrational modes, fluorite 378pr
Optical vibrational modes, ionic crystals 369ff
Optical vibrational modes, longitudinal-transverse splitting 165
Optical vibrational modes, silicon 141pr
Optical vibrational modes, table of frequencies, semiconductors 211
Orbital Correction Method 764 782
Orthogonality 4
Orthogonality, of -hybrids 58
Orthogonality, of many-electron states 598
Orthogonalized Plane Waves 445 532ff
Oscillatory interactions see “Friedel oscillations”
Overlap interaction, Bechstedt from 67ff
Overlap interaction, d-states 568 569 582
Overlap interaction, effect on internal displacements 117
Overlap interaction, effect on photothresholds 728
Overlap interaction, f-states 604
Overlap interaction, general l 606
Overlap interaction, ionic crystals 350 354ff 360
Overlap interaction, metals 41
Overlap interaction, multicenter bonds 755ff
Overlap interaction, origin of 15
Overlap interaction, p- and d-states 663
Overlap interaction, semiconductors 65ff
Overlap interaction, variation 16 66 117
Oxyanions 425ff 769
p-states 6 7 482pr
p-states, p-state radius 644
Packing fractions 481pr
Paramagnetic susceptibility, semiconductors 159 160
Paramagnons 712
pd-coupling 47 642ff
Peierls instability 708ff 733
Periodic boundary conditions 17 181
Periodic table see “Solid-Stale Table”
Periodic table, origin of periodicity 40
Peripheral States 191
Peripheral States, effective mass effects 232
Perovskites 692ff
Perturbation theory, ionic compounds 343ff
Perturbation theory, metallization of bonds 75ff
Perturbation theory, second-order 37 38
Perturbation theory, simple metal pseudopotentials 456
Perturbation theory, time-dependent 38
Phase shifts 626ff
Phonons 269
Phonons, spectra see “Vibrational frequencies”
Phosphates 425ff
Photothresholds 50
Photothresholds, metals see “Work functions”
Photothresholds, semiconductors 727
Pi-bonded chain model 733
Pi-bonding, graphite 770ff
Pi-bonding, molecules 24
Pi-states 22 770ff
Piezoelectric effect 167ff 278 279 421
Planck’s constant 2
Plane waves 2
Plasma frequency, semiconductors 290
Poisson’s ratio, simple metals 498 499
Polar bonds, semiconductors 34
Polar energy 61ff
Polar energy, ionic crystals 359
Polar energy, perovskites 695
Polar energy, pseudopotentials, related to 512 513
Polar energy, semiconductors, table 60
Polar energy, silicon dioxide 405
Polar energy, transition-metal compounds 656
polar molecules 30
Polarity, effect on bands 187
Polarity, effect on lattice vibrations 128ff
Polarity, effect on masses 228
Polarity, semiconductors 62
Polarity, table for semiconductors 60
Polarizable ions 380 765
Polarons 210ff
Primitive cells 56 180
Primitive lattice wavenumbers 181
Primitive translations 180
Promotion energy, actinides 618
Promotion energy, rare earths 614
Promotion energy, semiconductors 70—73
Promotion energy, transition-metal oxides 648 649
Pseudopotentials 39 445ff 532ff
Pseudopotentials, covalent crystals 508
Pseudopotentials, empty-core 39 445ff
Pseudopotentials, empty-core radii, fit to equilibrium spacing 493 571 617
Pseudopotentials, empty-core radii, rare earths, table 617
Pseudopotentials, empty-core radii, simple metals, table 453
Pseudopotentials, empty-core radii, transition metals, table 539 574
Pseudopotentials, form factors 456
Pseudopotentials, illustrative figure 40
Pseudopotentials, local approximation 533
Pseudopotentials, OPW formulation 532
Pseudopotentials, overlap repulsion from 67
Pseudopotentials, phase shifts, relation to 629
Pseudopotentials, real-space plot 463
Pseudopotentials, screening 456ff
Pseudopotentials, simple metals 444ff
Pseudopotentials, transition-metal 532ff
Pseudowavefunction 39 40 532
Pynte structure 430
Quantization 5
quantization of angular momentum 5
quantum mechanics 1ff
Quasiparticles 434
Radial distribution function 504
Radial force constant see “Force constant”
Radial Schroedinger equation 446 481 482
Radiationless recombination 321
Rare earths see also “f-shell metals”
Rare earths, cohesion 614ff
Rare earths, compounds 680ff
Rare earths, electronic structure 612ff
Rare earths, empty-core pseudopotentials 617
Rare earths, volume-dependent energy 616
Reconstruction of semiconductor surfaces 50 715 731ff
Reduced mass 129 130 165 370 378
Refractive index 147 (see also “Dielectric susceptibility”)
Rehybridization 110 114
Relaxation rate see “Scattering”
Relaxation, near impurities 297 298 322pr
Renormalized-atom approach 562
resistivity see “Scattering”
Resonant bonds 51 347 772 773
Resonant response 175ff
Resonant states 629
Rigid-band model 554
Rigid-hybrid model 114ff
Rigid-hybrid model for optical-mode vibrations 141pr
Rock salt see “Ionic crystals”
Rock salt, structure 329
Ruderman — Kittel interaction 613 638
Russel — Saunders coupling 609
Rutile 688
s-states 6 7
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