Localizing holes as polarons and predicting band gaps, defect levels, and delithiation energies of solid-state materials with a local exchange-correlation functional

Engineering & Materials Science

• Polarons 100%
• Energy gap 57%
• Defects 34%
• Discrete Fourier transforms 27%
• Lattice constants 25%
• Cathode materials 24%
• Lithium-ion batteries 18%
• Diamonds 16%
• Excitation energy 14%
• Quantum chemistry 13%
• Silicon 13%
• Charge carriers 12%
• Electronic structure 12%
• Molecules 8%
• Costs 6%
• Geometry 5%
• Experiments 3%

Physics & Astronomy

• polarons 51%
• functionals 47%
• solid state 38%
• defects 28%
• energy 14%
• electric batteries 9%
• performance 8%
• cathodes 7%
• diamonds 7%
• costs 6%
• quantum chemistry 5%
• silicon 4%
• ions 4%
• charge carriers 4%
• electronic structure 3%
• geometry 2%
• cells 2%
• molecules 2%
• excitation 2%

Chemical Compounds

• Polaron 63%
• Band Gap 38%
• Energy 24%
• Lattice Constant 18%
• Diamond 16%
• System Property 12%
• Cathode 12%
• Quantum Chemistry 9%
• Statistical Ensemble 8%
• Charge Carrier 8%
• Electronic State 6%
• Molecule 2%