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Авторизация |
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Поиск по указателям |
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Deák P. — Computer Simulation of Materials at Atomic Level |
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Предметный указатель |
Optical tensor 622
Optimized potential method (OPM) 602
Order-N 46 335 685
Organic field effect transistor (OFET) 565
Organic light emitting diodes (OLED) 565
Organic molecules, PTCDA 56
Orthonormalization constraints 237
Oscillator strength 621 624
Overlap matrix 143
Overlapping subsystems 245
Oxidation of Si 656
Oxides, silica 538
Oxygen migration 433 441
Pair correlation function 468
Paladium surface 393
Parallel implementation 179 197 399 473 476 685
Partial waves 93 95 104
Pd(100) dissociation of 391
Pd(100) hydrogenation 391
Periodic Hartree - Fock method 63 68
Perturbed crystal approach 15 16
Phase transition liquid-amorphous 466
Phonon spectra, solid argon 286
Phonon spectrum, liquid silicon 465
Phonons, lithium 424
Photodissociation spectroscopy 301
Photoelectron spectra 323 331
Photoemission spectra 185
photoluminescence 641 655
Pi( )-bond 32 36
Point defects, C, Si, SiC, GaAs 166 513 668
Poisson equation 121 125 149 706
Polarizability 191 295 604
Polarization 624 629
Polarization functions 140
Polycyclic aromatic hydrocarbons 437
Porous silicon 641
Porphyrines 566 568 571
Positron annihilation spectroscopy (PAS) 484
Power spectrum 190
Precipitation 524
Pressure control in tight-binding 461
Protein 349
Pseudoatoms 17
Pseudopotentials 134 177 219 336 380 685
QM/MM 360
Quantum confinement 648
Quantum molecular dynamics 244
quantum size effect 455
Quantum transport 698
Quantum well 455 703 710 716
quantum wire 718
Quasiparticle corrections 600
Quasiparticle-effects 617 637
Quenching 461
Radical bonds 32 36
Radiolytic oxidation of graphite 429
Rahman - Parrinello approach 464
Raman spectroscopy 293 304
Reaction dynamics 398
Real space method 176 685
Resonant Raman 57
Resonant spin tunneling 210
Restricted Hartree - Fock 65 67
Rippled facets 416
Scaling 182 208 234 478
SCC - DFTB 50 357 473
Scissors operator 617
Screening radii 102
Screening sphere 98 102 143
Screw dislocation GaN 483 495
Second-moment approximation 30
Second-order susceptibilities 630
Self-consistent-charge approximation (SCC) 46
Self-interaction relaxation corrections (SIRC) 449
Semiconducting optical amplifier (SOA) 712 713
Semiempirical Hartree - Fock 645
Semiempirical methods 358
Shape transition 300
Si(001), CVD growth 390
Si(111), (001) surface adsorption 350
| Si, amorphous 461
Si, band structure 113 119
Si, brittleness of 553
Si, charge density 124
Si, clusters 294
Si, ductility 553
Si, elastic constants 128
Si, liquid phase 461 465
Si, liquid surface 352
Si, point defects 167 513 521 673
Si, total energy 127
Si, vacancy clusters 522
Si:H nanoparticles 649
SIESTA-program 335
Sigma( )-bond 32
Silanone 660
Silica 539
Silicides 555
Silicon carbon nitride 536
Silicon nitride ( ) 534
Simulated annealing 183
Slab model 479
Solids crystalline 9
Special -points 11 12
Specific heat 468
Spin density 206
Spin polarization 54
Spin polarization energy 224
Spin-orbit coupling 213
Split interstitial Si 519
Stacking energies, DNA 374
Stacking faults 547
Sticking probability 399
Stilling - Weber potential 282
Stishovite 539
Strain tensor 709
Supercell model (SCM) 13
Superhard materials 533
Superlattice(s) 453 715
Surface energy, alumina (0001) 377
Surface energy, anisotropy 409
Surface energy, GaAs 480
Surface energy, metals 405
Surface reactions 389
Surface reconstruction, GaAs 473
Surface reconstruction, Si 390
Surfaces and interfaces 19
Surfactants 691
Tauc plot 469
Temperature control in tight-binding 465
Thermal isomerization 325
Thermodynamic stability 379
Thermodynamic variables 462
Tight-binding parameters 450
Tight-binding theory 27 43 234 255 264 357 449 703
Tight-binding, parallel implementation 473
Time-dependent (TD) - LDA 192
Total energies 89 124 141 233 379 557
Transfer matrix method 706
Transition metal compounds, NiO 74
Transition metal defects 673
Transition metal oxides 577
Unrestricted Hartree - Fock 67
Vacancies in Si 521
Vacancy aggregates in GaAs 483
Vacancy clusters in Si 522
Valence band mixing 710
Valence band offset 453
Valence-force model 25
Van der Waals interaction 361 373
Van Hove singularities 619
Velocity autocorrelation function 465
Verlet algorithm 264 269
Vibrational frequencies 293 333
Vibrational modes 188 208
Vibrational power spectrum 469
Virtual crystal approximation 455 707
Wannier functions 241
X-point approximation 475
Yellow luminescence 473
Zener tunneling 716
Zirconia 539
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