Abstract
The existence of oxygen vacancy has a significant effect on the structural and electronic properties of Li2CoSiO4. Herein, the formation energy of an oxygen vacancy (V O) in Li2CoSiO4 in different oxidation environments is calculated by using a first-principles method. The increased temperature, decreased oxygen partial pressure, and the increased charge state of O vacancy reduce the formation energy of the oxygen vacancy. The presence of V O is accompanied by a distinct redistribution of the electronic charge densities only around the Co and Si ions next to the O-vacancy site, which shows a very local influence on the host material arising from V O. Furthermore, the existence of vacancy defects ( and ) in the vicinity of the O vacancy are found to be beneficial to the formation of the O vacancy. The substitutional defects, and near the O vacancy are found to increase the formation energy of the oxygen vacancy, however, decreases the formation energy of the O vacancy.
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