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Harrison W.A. — Elementary electronic structure
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.


Язык: en

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

Операции: Положить на полку | Скопировать ссылку для форума | Скопировать ID
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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), $Z^*$      105pr
Effective charge, ionic crystals      345 389ff
Effective charge, piezoelectric charge, $e_p^*$      169 170
Effective charge, semiconductors, $Z^*$      82 145 146
Effective charge, transition metals      553
Effective charge, transverse, $eT^*$      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, $\mathrm{Nb_3Sn}$      592pr
Energy bands, $\mathrm{Nb_3Sn}$, 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 ($\mathrm{CaF_2}$), bonding properties      351pr 352pr
Fluorite ($\mathrm{CaF_2}$), effective transverse charge      392 395 398pr
Fluorite ($\mathrm{CaF_2}$), 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, $\mathrm{GeO_2}$      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, $\pi$-bonding      770ff
Graphite, $\sigma$-bands      213pr
Graphite, hybrids in      105pr 110
Graphite, prediction of structure      104
Graphitic distortion, semiconductors      110 113
Gruneisen constant, $\mathrm{Zn_3P_2}$      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-$T_C$ 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, $sp^2$-hybrids, graphite      105pr 110
Hybrid states, $sp^3$-hybrids      57ff
Hybrid states, $sp^3$-hybrids, hybrid energy, defined      59
Hybrid states, $sp^3$-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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