Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials
Iurii Timrov, Michele Kotiuga, Nicola Marzari
Abstract
is essential for a quantitative description of the structural and electronic properties, as well as the Li-intercalation voltages. This work paves the way for reliable first-principles studies of other families of cathode materials without relying on empirical fitting or calibration procedures.
Topics & Concepts
Density functional theoryCathodeHubbard modelSpinelBattery (electricity)IonElectronic structureMaterials scienceIntercalation (chemistry)Chemical physicsCondensed matter physicsChemistryComputational chemistryPhysicsSuperconductivityThermodynamicsPhysical chemistryInorganic chemistryQuantum mechanicsPower (physics)MetallurgyAdvancements in Battery MaterialsAdvanced Battery Materials and TechnologiesSupercapacitor Materials and Fabrication