First-Principles Study of Lithiation of Type i Ba-Doped Silicon Clathrates

Engineering & Materials Science

• Silicon 60%
• Atoms 60%
• Vacancies 52%
• Lithium 42%
• Density functional theory 28%
• Bond length 28%
• Electronic structure 28%
• Band structure 27%
• Electrochemical properties 27%
• Lithium-ion batteries 20%
• Substitution reactions 19%
• Anodes 18%

Physics & Astronomy

• clathrates 100%
• silicon 41%
• lithium 25%
• energy of formation 20%
• insertion 18%
• atoms 14%
• polyhedrons 11%
• electric batteries 9%
• occupation 9%
• atomic structure 9%
• anodes 8%
• substitutes 7%
• density functional theory 7%
• electronic structure 7%
• cavities 5%
• configurations 5%
• electronics 5%
• ions 4%

Chemical Compounds

• Clathrate 86%
• Lithiation 85%
• Thermoelectricity 10%
• Density of State 10%
• Electronic Band Structure 9%
• Energy 9%
• Bond Length 8%
• Dihedral Angle 8%
• Hexagonal Space Group 7%
• Electronic State 7%
• Anode 7%
• Substitution Reaction 6%
• Density Functional Theory 6%
• Volume 5%