Charge Compensation Mechanisms and Oxygen Vacancy Formations in LiNi<sub>1/3</sub>Co<sub>1/3</sub>Mn<sub>1/3</sub>O<sub>2</sub>: First-Principles Calculations
Xiaohong Shi, Yaping Wang, Xinrui Cao, Shunqing Wu, Zhufeng Hou, Zi-Zhong Zhu
Abstract
, which is important in understanding the possible occurrence of oxygen release. The formation energy of an O vacancy is essentially dependent on the experimental conditions. As expected, the decreased temperature and increased oxygen partial pressure can suppress the formation of the oxygen vacancy. The calculations can help improve the stability of the lattice oxygen.
Topics & Concepts
RedoxVacancy defectOxygenMaterials scienceLithium (medication)Charge (physics)Density functional theoryElectronic structureChemistryChemical physicsThermodynamicsComputational chemistryCondensed matter physicsCrystallographyInorganic chemistryPhysicsOrganic chemistryMedicineQuantum mechanicsEndocrinologyAdvancements in Battery MaterialsAdvanced Battery Materials and TechnologiesMagnetic and transport properties of perovskites and related materials