Pettifor D.G. — Bonding and structure of molecules and solids :: Электронная библиотека попечительского совета мехмата МГУ

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Pettifor D.G. — Bonding and structure of molecules and solids

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Название: Bonding and structure of molecules and solids

Автор: Pettifor D.G.

Аннотация:

This book is intended to introduce advanced undergraduate and beginning graduate students to the quantum mechanical concepts employed in materials science. With its exposition of essential ideas from density functional theory, the work will also interest practicing solid-state physicists and theoretical chemists. Topics range from experimental trends in bonding and structure to the bonding of transition metals and semiconductors.

Язык:

Рубрика: Физика/Физика твёрдого тела/Приложения/

Статус предметного указателя: Готов указатель с номерами страниц

ed2k: ed2k stats

Год издания: 1995

Количество страниц: 259

Добавлена в каталог: 25.09.2005

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Предметный указатель

$\beta$ -tin, binding energy curve      47
8-N rule      4 5 208—214
Actinides, structure      3
Alkali halides, structure      16
Alkali metal clusters      108—111
Alkaline-earths structure      3
Alkaline-earths, atomic energy levels      45
Alkaline-earths, trimers      106
Aluminium phosphide, bond order      205
Aluminium, atomic energy levels      44
Aluminium, band structure      119
Aluminium, band width      33
Aluminium, coordination number dependence of binding energy      132 133
Aluminium, core size      39
Aluminium, density of states      125 126
Aluminium, equilibrium bulk properties      130
Aluminium, pair potential      154 159
Aluminium, screening cloud      144
Aluminium, structural stability      161—163
Aluminium, value of       150
Angular dependence of bond order      204 205 213
Angular dependence of orbitals      41 42
Antibonding state      54 70 71 87
Antimony      5 9
Arsenic structure      see also Structure types
Arsenic structure, relative structural stability      218
Ashcroft empty core pseudopotential      see Pseudopotentials
Atomic eigenstates      35—45
Atomic energy level mismatch      53 64 102 191—195
Atomic preparation energy      186
Atomic radii of lanthanides      40
Atomic size      38—40
Axial ratio      9 166 236
Band centre      92
Band energy, definition      215
Band energy, sp band      186
Band gap, hybridization      199
Band gap, Kronig — Penney model      116
Band gap, NFE approximation      118—126
Band gap, octet compounds      57
Band magnetism      see Magnetism
Band structure, aluminium      119
Band structure, d band      178
Band structure, definition      114
Band structure, iron      180
Band structure, Kronig — Penney      115
Band structure, p band      177
Band structure, s band      175
Band theory, canonical      178 233
Band theory, general principles      111—118
Band width, Al, Mg, Na      33
Band width, binary alloy      192 193
Band width, transition metals      183 189
Band width, valence      202
Band width, volume dependence      183—184
Band-structure energy, definition      147
Barium, equilibrium bulk properties      130
Basis vector      116
Beryllium, atomic energy levels      45
Beryllium, density of states      125 126
Beryllium, dimer      72
Beryllium, equilibrium bulk properties      130
Beryllium, structure      3
Bessel function, spherical      108
Bethe lattice      220
Bimodal versus unimodal behaviour      see Moments
Binding energy curves of Ge and Si      47
Binding energy curves of hydrogen dimer      62
Binding energy curves of jellium      35
Binding energy curves of sodium      128
Binding energy curves of transition metal aluminides      48
Binding energy within first order perturbation theory      127—129
Binding energy within second-order perturbation theory      148—156
Binding energy, coordination number dependence      132 133 190
Binding energy, jellium      34
Black-body radiation      22—23
Bloch’s theorem      113 116 174
Body-centred cubic structure      see also Structure types
Body-centred cubic structure, relative structural stability      161—164 169 215—223 224
Bohr radius xi      37
Bond angle of arsenic and black phosphorus      9
Bond charge density      56
Bond energy of d-valent metals      186 187
Bond energy of s-valent molecules      89 90
Bond energy of sp-valent elements      214
Bond energy, definition      85
Bond integrals, $dd\delta$       66 178
Bond integrals, $dd\pi$       66 178 233
Bond integrals, $dd\sigma$       66 178 233
Bond integrals, $pd\pi$       66 233
Bond integrals, $pd\sigma$       66 233
Bond integrals, $pp\pi$       66 67 68 177 214 233
Bond integrals, $pp\sigma$       66 67 68 177 214 233
Bond integrals, $sp\sigma$       67 68 177 214
Bond integrals, $ss\sigma$       53 65 66 67 68 177 214
Bond length within second moment approximation      189
Bond length, first row dimers      69 73
Bond number      191
Bond orbitals      201—204
Bond order of four-atom s-valent molecules      97 98
Bond order of semiconductors      202—205
Bond order potentials within tight binding approximation      239—240
Bond order potentials, Tersoff      206
Bond order, angular dependence of      204
Bond order, definition      96
Bond order, saturated versus unsaturated bonds      97 208—214
Bonding state      54 70 71
Boron core size      39
Boron dimer      69 72
Boron structure      5
Boundary conditions for bottom of band      127 180
Boundary conditions for free atom      36
Boundary conditions for hard-wall      108
Boundary conditions for top of band      180
Boundary conditions, periodic      31
Bravais lattice      1 5 6 7
Brillouin zone, bcc      118
Brillouin zone, contact with Fermi sphere      166
Brillouin zone, fee      118
Brillouin zone, one-dimensional      113
Brillouin zone, simple cubic      117
Bulk modulus of sp-valent metals      130—131
Bulk modulus of transition metals      189
Cadmium atomic energy levels      45
Cadmium density of states      126
Cadmium equilibrium bulk properties      130
Cadmium telluride, bond order      205
Caesium chloride structure      see Structure types
Caesium, equilibrium bulk properties      130
Calcium atomic energy levels      45
Calcium structure      12
Calcium, density of states      126
Calcium, equilibrium bulk properties      130
Calcium, pair potential      165
Canonical band theory      178 233
Carbon band gap      199
Carbon bond order      205
Carbon cohesion      10
Carbon core hardness      219
Carbon core size      39
Carbon dimer      69 71 72—73
Carbon dioxide      18 105
Carbon structure      5 11
Centre of gravity of d band      184
Centre of gravity of eigenspectrum      see Moments
Chalcogenides      4 217
Charge density waves      145
Charge transfer      183
chemical potential      137
Chemical scale      234

Chromium boride structure      see Structure types
Chromium, magnetism      230
Clusters      see also Molecules
Clusters, alkali metal      108—111
Cobalt, magnetism      230
Cohesive energy of elements      11
Cohesive energy of first-row dimers      69 72—74
Cohesive energy of sp-valent metals      130
Cohesive energy of transition metals      186 189
Cohesive energy, rectangular d band model      187—191
Compressibility sum rule      151
Compton effect      24—25
Conduction band, bottom of      127—129 182—183
Connectivity versus symmetry      9
Coordination polyhedra      see Local coordination polyhedra
Copper bromide, band gap      57
Copper gold (CuAu) structure      see Structure types
Copper, atomic energy levels      45
Copper, density of states      169
Copper, equilibrium bulk properties      130
Core contraction      40
Core radius of lanthanides      40
Core radius of sp-valent elements      38—40
Core radius, anomalous behaviour      73 81
Core radius, Ashcroft      130 183
Core radius, Zunger      39
Core-orthogonality constraints      122—124 186
Correlation diagram      see Walsh diagram
Correlation energy      34
Covalency, degree of      57
covalent bond      50—57
Crystal field term      52 174
Crystal system      5 7
d band      see also Band structure Band
D band, band parameters      183
D band, centre of gravity      184
D band, volume dependence      182
D bond energy      see Bond energy
de Broglie wavelength      25
Degeneracy, lifting of      42 97 98 117—118
Degree of covalency      57
Degree of ionicity      57
Degree of normalized hardness and exceptions to 8-N rule      213
Degree of normalized hardness for s-valent molecules      85—91
Degree of normalized hardness, carbon versus silicon      81
Degree of normalized hardness, definition      79
Degree of normalized hardness, influence on structural stability      81 97 212
Delta function      138 203
Density functional theory      46
Density of states of free-electron gas      32 33
Density of states of s-valent elements      216
Density of states of sp-valent elements      216
Density of states of sp-valent metals      125 126
Density of states of transition metals      181
Diamond cubic structure      see also Structure type
Diamond cubic structure, relative structural stability      215—223
Diamond hexagonal structure, relative structural stability      215—23
Diatomic molecule      see Molecules
Dielectric constant, definition      139
Dielectric constant, poles of inverse      157
Dielectric constant, Thomas — Fermi approximation      139
dispersion relation      29
Dissociation of dimers      60—66
Double-counting      147 186
Effective charge      183
Effective coordination number      83—84
effective mass      183
Electron affinity      59
Electron diffraction      25—26
Electron phases      166 168—171
Electron spin      30
Electronegativity, Mulliken      59 60
Electronegativity, Pauling      59 60
Electronegativity, Philipps and Van Vechten      57
Electronic heat capacity      31 46 180 182
Electronic structure      see Energy levels
Electrostatic energy for hydrogen dimer      64 65
Electrostatic energy for sp-valent metals      128—129
Embedded atom potential      131—134
Embedding function      131 132
Energy gap      see Band gap
Energy level crossing, of sp dimers      71
Energy levels of trimer      105 106
Energy levels of trimer      101 102
Energy levels of carbon dimer      71
Energy levels of first row dimers      72
Energy levels of hydrogen atom      42
Energy levels of jellium cluster      109 110
Energy levels of s-valent molecules      53 54 86 87 99
Energy levels of sd-valent atoms      44 45
Energy levels of silicon dimer      71
Energy levels of sp-valent atoms      43 44
Energy levels of sp-valent dimers      70 71
Energy-wave number characteristic      148
Equipartition of energy      22
Europium      3 40
Exchange energy      34
Exchange field      227
Exchange integral      see Stoner exchange integral
Exchange-correlation energy for free-electron gas      34
Exchange-correlation energy for hydrogen dimer      64 65
Exchange-correlation enhancement factor      142
Exchange-correlation hole      34 35 46
Exchange-correlation potential      46
Exclusion principle      see Pauli’s exclusion principle
Face-centred cubic structure      see also Structure types
Face-centred cubic structure, relative structural stability      161—164 169 215—223 224
Fermi energy definition      33
Fermi energy variation across, 4d metals      185
Fermi energy, Fermi sphere, contact with Brillouin zone      166
Fermi surface, definition      120
Fermi surface, spanning of      145
Fermi temperature      33
Fermi wave vector, definition      32
Fluorine dimer energy levels      73
Fluorine dimer LDA predictions      69
Fourier analysis      26
Fourier component of potential, definition      119
Fourth moment      see Moments
Free-electron gas, energy of      31—5
Free-electron gas, response function of      142
Friedel oscillations      144 153 166
Gallium arsenide, band gap      57
Gallium arsenide, bond order      205
Gallium, atomic energy levels      44
Gallium, core size      39
Gallium, density of states      125 126
Gallium, equilibrium bulk properties      130
Gallium, structural stability      164
Gallium, value of       150
Gedanken experiment      27—28
Germanium, band gap      57 199
Germanium, binding energy curve      47
Germanium, bond order      205
Germanium, structure      4 5 219
Gold, atomic energy levels      45
Gold, equilibrium bulk properties      130
Graphite structure      see also Structure types
Graphite structure, relative structural stability      215—223
Ground-state energy      46
Hall coefficient, positive      120
Halogens      4 217
Hamiltonian matrix      86 91
Hamiltonian matrix elements for s-valent dimer      52
Hamiltonian matrix elements with respect to hybrid orbitals      75
Hamiltonian operator      52
Hard-core ionic model      232—3
Hard-core potential      80
Hard-core radius      79
Hardness of potentials      79

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