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| Pettifor D.G. — Bonding and structure of molecules and solids |
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| Предметный указатель |
Hartree approximation 45
Hartree potential 46
Hartree — Fock approximation 46 61
Heat of formation of AB compounds 12
Heat of formation of sp-valent metals 155 156
Heat of formation of transition metals 198
Heat of formation, Miedema predictions 198
Heat of formation, rectangular d band models 191—198
Heine — Abarenkov pseudopotential see Pseudopotentials
Heisenberg’s uncertainty principle 26—28
Heitler — London valence bond solution 61—62
Helium, embedding function 132
Hermitian operator 52 123
Hexagonal close-packed structure see also Structure types
Hexagonal close-packed structure, relative structural stability 161—164 169 215—223 224
Holes 120
Honeycomb lattice see Graphite structure
Hume — Rothery electron phases 166 168—171
Hund’s rules 186
Hybrid bond integral 200
Hybrid energy 200
Hybrid NFE-TB bands 178—180
Hybrid orbitals 74—76 75 200 210
hybridization 44 70 187
Hybridization gap 199 202
Hydrogen atom see also Atomic eigenstates
Hydrogen atom embedding function 132
hydrogen molecule see also Molecules
Hydrogen molecule, dissociation 60—66
icosahedron see Local coordination polyhedra
Independent particle approximation 46
Indium antimonide, bond order of 205
Indium, axial ratio 9
Indium, density of states 125 126
Indium, equilibrium bulk properties 130
Indium, structural stability 164
Indium, value of  150
Interatomic potentials see also Pair potentials
Interatomic potentials, hardness 79
Interatomic potentials, many-body 131
Ionic core radius of lanthanides 40
Ionicity, degree of 57 58
Ionization potential 59
Iron boride structure see Structure types
Iron silicide structure see Structure types
Iron, band structure 180
Iron, magnetism 230
Iron, phase diagram 230
Iron, structure 12
Jahn — Teller distortion 88
Jellium 34—35 108—111
Jensen symbol 2 6—9 12—17
Jones model of electron phases 166 168—70
Kinetic energy of free-electron gas 33—4
Kinetic energy of jellium cluster 109 110 111
Kronig — Penney model 112—116
Lanthanide contraction 40
Lanthanides energy bands 226
Lanthanides structure 3
Lanthanides under pressure 225
Lanthanides, atomic radii 40
Lanthanides, ion core radii 40
Lead 11
Lindhard function 142 143
Linear chain of four s-valent molecules 78
Linear chain, relative structural stability 215—223
Linear combination of atomic orbitals for  trimers 100
Linear combination of atomic orbitals for bulk bands 173—178
Linear combination of atomic orbitals for s-valent molecules 51 85
Linear combination of atomic orbitals for sp-valent dimers 68
Linear response theory 139—145
Linear superposition 30
Local charge neutrality 194 238
Local coordination polyhedra see also Jensen symbol
Local coordination polyhedra, bicapped octahedron 12 14 16 17
Local coordination polyhedra, bicapped trigonal prism 12 14
Local coordination polyhedra, cuboctahedron 7 8
Local coordination polyhedra, icosahedron 7 8
Local coordination polyhedra, octahedron 8 16 17 59 235
Local coordination polyhedra, pentagonal bipyramid 12 14
Local coordination polyhedra, pyramid 8
Local coordination polyhedra, rhombic dodecahedron 8
Local coordination polyhedra, tetrahedron 7 8 59
Local coordination polyhedra, tricapped trigonal prism 12 14 16
Local coordination polyhedra, trigonal prism 12 14 16 17 235
Local coordination polyhedra, twinned cuboctahedron 7 8
Local density approximation 46
Local spin density approximation 61—62
Logarithmic singularity in energy-wave number characteristic 148
Logarithmic singularity in Lindhard function 143
Madelung constant 149 232
Madelung energy 20 148—149 151 232
magic numbers 108—111
Magnesium atomic energy levels 45
Magnesium equilibrium bulk properties 130
Magnesium screening cloud 144
Magnesium structural stability 12 161—163
Magnesium, band width 33
Magnesium, density of states 125 126
Magnesium, pair potential 154 159
Magnetic moment of electron 36—37
Magnetic moment of hydrogen dimer 63
Magnetic moment of, 3d transition metals 230
magnetic quantum number 36
Magnetism and anomalous structures 12 226—231
Magnetism, antiferromagnetism 228—231
Magnetism, ferromagnetism 228—231
Magnetism, Stoner band theory 227
Magnetism, Stoner criterion 228
Manganese phosphide structure see Structure types
Manganese, magnetism 230
Manganese, structure 5 7 12 231
Many-body problem 45—48
Matrix element, between hybrids 201
Matrix element, Hamiltonian 52
Matrix element, overlap 52
Maximum gap rule 9 10
Metallic bond in sp-valent metals 127—131
Metallic bond in transition metals 180—198
Metallic bond, unsaturated behaviour of 132—133 188
Miedema predictions for heat of formation 198
Molecular orbital theory 50—51 209
Molecules, diatomic, dissociation of 60—66
Molecules, diatomic, s-valent 50—7
Molecules, diatomic, sp-valent 68—76
Molecules, electronic structure 54 71 72 87 99 102
Molecules, five-atom 85—91
Molecules, four-atom 77—81 85—100
Molecules, six-atom 85—91
Molecules, triatomic 18 100—106
Molybdenum band parameters 183
Molybdenum bulk properties 189
Moments and electron count 95
Moments theorem, interpretation of structural trends 91—100 219—223
Moments theorem, statement of 95
Moments, definition 91
Moments, fifth moment 220
Moments, first moment 92
Moments, fourth moment and modality 92 104
Moments, fourth moment and shape parameter 94 104 220
Moments, fourth moment of  molecules 104
Moments, fourth moment of d-valent rings 223—224 225
Moments, fourth moment of four-atom molecules 92—96
Moments, fourth moment of s-valent elements 220 221
Moments, second moment and mean square width 92
Moments, second moment and structural prediction 190—191
Moments, second moment of alloy d band 191—193
Moments, second moment of elemental d band 188
Moments, sixth moment 223 225 240
Moments, third moment and pd bonded AB compounds 237
| Moments, third moment and skewness 92 219
Moments, third moment and sp-valent elements 219—220
Moments, third moment of four-atom molecules 92—95
Nearest neighbour histogram 10
Nearly free electron approximation, band structure 118—121
Nearly free electron approximation, justification 121—126
Nearly free electron approximation, secular equation 119
Neon, embedding function 132
Nickel arsenide structure see Structure types
Nickel, atomic energy levels 45
Nickel, magnetism 230
Niobium, band parameters 183
Niobium, bulk properties 189
Niobium, cohesive energy 10
Nitrogen, core hardness 217
Nitrogen, core size 39
Nitrogen, dimer 69 72
Nitrogen, structure 11 217
Noble gas solids 3 10
Noble metals, atomic energy levels of 44—45
Nodes in energy-wave number characteristic 149
Nodes in Fourier component of pseudopotential 125
Nodes in radial function 38 183
Nodes in spherical Bessel function 109
Nonbonding state 70 71 87 98
Normalization condition 29
Normalized atomic energy mismatch 55
Normalized hardness see Degree of normalized hardness
Of sp-valent elements 221
One-electron Schroedinger equation 46
Orbital quantum number 36
Orbitals, angular dependence of 41
Orthogonality constraint 37 122—124 131
Orthogonalized Plane Waves 122
Overlap integrals 53 85
Overlap matrix elements 52
Overlap repulsion 54 64 65
Oxygen core hardness 217
Oxygen core size 39
Oxygen dimer 69 73
Oxygen structure 11 217
Packing fraction 3
Pair potentials and stability of four-atom molecules 77—81
Pair potentials for Al, Mg, Na 154 159
Pair potentials for Ca and Zn 165
Pair potentials within second-order perturbation theory 150—166
Pair potentials, analytic damped oscillatory 158
Pair potentials, phase of oscillatory potential 158—164
Pair potentials, range dependence 159—161
Pair potentials, repulsive 85
Palladium, atomic energy levels 45
Palladium, band parameters 183
Palladium, bulk properties 189
Pauli’s exclusion principle and closed-shell repulsion 131
Pauli’s exclusion principle and core-orthogonality 39 124 131
Pauli’s exclusion principle and exchange energy 34
Pauli’s exclusion principle and Fermi wave vector 32
Pauli’s exclusion principle and Hartree — Fock approximation 46
Pauli’s exclusion principle and magnetism 63
Pauli’s exclusion principle and overlap repulsion 20 54
Pearson symbol 2 5 12—17 end
Periodic boundary conditions 31
Periodic table 2 13
Perturbation theory, change in eigenfunctions 141
Perturbation theory, change in eigenvalues 145
Perturbation theory, real-space representation 150—156
Perturbation theory, reciprocal-space representation 145—150
Pettifor structure maps for  sp-valent molecules 18
Pettifor structure maps for AB compounds end of book
Phase diagram of copper-zinc 168
Phase diagram of iron 130
Phase shift 179
Phillips — Van Vechten structure maps 58
Phosphorus 4 5 9 217
Photoelectron effect 23—24
Pi bonds see Bond integrals
Pi states of sp-valent dimers 71 72
Platinum, atomic energy levels of 45
Pnictides 5
Poisson’s equation 137
Poisson’s equation, Fourier transform of 140
Polonium, relativistic effects 217
Polonium, structure 217
Potassium, density of states 126
Potassium, equilibrium bulk properties 130
Potassium, screening cloud 144
Pressure and resistivity 126
Pressure and structural transformations 47 162 225
Pressure of sp conduction band 187
Probabilistic interpretation of quantum mechanics 28
Probability clouds 42
Probability density of atoms 37 38
Probability density of dimers 55
Probability density of NFE eigenstates 121
Probability density, definition 28
Promotion energy 74 205—206 214
Pseudoatom 152
Pseudopotential form factor 146
Pseudopotentials, Ashcroft empty core 124
Pseudopotentials, concept 121—127
Pseudopotentials, Heine — Abarenkov 125
Pseudopotentials, non-local 153 164 166
Pseudopotentials, non-local versus local 126—127
Quantum mechanical concepts 20—35
Quantum numbers 36
Quasiparticles 35
Radial functions 37 38
Radius ratio 233
Rayleigh — Jeans law 22
Reciprocal lattice vector, definition 116
Rectangular d band model of cohesion 187—191
Rectangular d band model of heats of formation 191—198
Rectangular d band model of magnetism 227—230
Relative ordering number 12 13
Relative size factor 234
Relative volume difference 236
Relativistic energy conservation 25
Relativistic shifts of energy levels 45 217
Renormalization energy 186
Resonant phase shift 179
Response function see also Lindhard function
Response function for afm ordering 228
Response function for bond order potential 239
Response function, definition 140
Response function, exchange-correlation enhancement factor 142
Rhodium, band parameters 183
Rhodium, bulk properties 189
Rigid band approximation 168
Rings and fourth moment 223—224 225
Rings, odd-numbered and skewness 93
Root mean square width see Moments
Rubidium, density of states 126
Rubidium, equilibrium bulk properties 130
Ruthenium, band parameters 183
Ruthenium, bulk properties 189
Saturated bond 97 see
Scattering theory 179
Schroedinger equation for diatomic molecules 50
Schroedinger equation for free atoms 36
Schroedinger equation for free-electron gas 31
Schroedinger equation for periodic lattices 174
Schroedinger equation, effective one-electron 46
Schroedinger equation, plausibility derivation 29—31
Screening length, Thomas — Fermi 39
Screening within linear response theory 139—145
Screening within Thomas — Fermi approximation 136—139
Screening, clouds 144
Second moment see Moments
Secular equation, hybrid NFE—TB 179
Secular equation, LCAO 52 53 68 69
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