Density-functional study of undoped and doped trans-polyacetylene

INIS

• chains 100%
• doped materials 100%
• density functional method 100%
• polyacetylenes 100%
• levels 75%
• dimerization 75%
• approximations 50%
• amplitudes 50%
• units 50%
• ground states 50%
• solitons 50%
• values 25%
• comparative evaluations 25%
• density 25%
• correlations 25%
• geometry 25%
• energy 25%
• increasing 25%
• charges 25%
• ions 25%
• holes 25%
• polarons 25%
• correlation energy 25%
• electron holes 25%

Keyphrases

• Undoped 100%
• Trans-polyacetylene 100%
• Density Functional Study 100%
• Dimerization 75%
• Doping Level 75%
• High Doping 50%
• Metallic State 50%
• Soliton Lattice 50%
• Infinite Chain 25%
• Experimental Values 25%
• Total Energy 25%
• Banded Structure 25%
• Density Functional Theory 25%
• Electronic States 25%
• Linear Combination 25%
• Polaron 25%
• Exchange Energy 25%
• Local Density Approximation 25%
• Local Exchange 25%
• Electron Holes 25%
• Uniform Background 25%
• Dopant Ions 25%
• Ground State Geometry 25%
• Background Charge 25%
• Chain Model 25%
• Hartree 25%
• Gaussian-type Orbitals 25%

Chemistry

• Density Functional Theory 100%
• Polyacetylene Polymer 100%
• Doping 100%
• Dimerization 75%
• Ground State 50%
• Doping Material 25%
• Electronic Band Structure 25%
• Electronic State 25%
• Local-Density Approximation 25%
• Exchange Correlation Energy 25%
• Hole (Electron) 25%
• Polarons 25%
• Gaussian Distribution 25%