Ab-initio electronic structure studies of mobility paths in fast-ion conductors-I. Results for MI₄^-3 clusters

Keyphrases

• Ab Initio Electronic Structure 100%
• Ag + 100%
• Fast Ion Conductor 100%
• Mobile Ions 100%
• Metal Ions 50%
• Na + 50%
• Halides 50%
• Cu + 50%
• Polarizability 50%
• Electrostatic Potential 50%
• Trigonal 50%
• Transition State 50%
• Polarizable 50%
• Quadrupole 50%
• Covalency 50%
• Tetrahedron 50%
• Hartree-Fock 50%
• Close-packed 50%
• Pseudopotential 50%
• Quadrupolar 50%
• Mulliken Population 50%
• Solid-state Electrolyte 50%
• Local Site Effect 50%
• Barrier Energy 50%
• Minimum Basis 50%

Chemistry

• Electronic State 100%
• Solid Electrolyte 100%
• Electrostatic Potential 50%
• Transition State 50%
• Energy Barrier 50%
• Halide 50%
• Quadrupole 50%
• Pseudopotential 50%
• Potassium Ion 50%
• Metal Ion 50%
• Polarizability 50%

Material Science

• Solid Electrolyte 100%
• Halide 50%