First Principles Claculations for Lithiated Manganese Oxides

摘要

First principles calculations within the local-spin-density-functional theory framework are presented of densities of electronic states for MNO, LiMNO_2 in the monoclinic and orthorhomibic structures, cubic LiMn_2O_4 spinel and #lambda#-MnO_2, all in antiferromagnetic spin configurations. The changes in enegy spectra as the Mn oxidation state varies between 2+ and 4+ are illustrated. Preliminary claculations for Co-doped LiMnO_2 are presented, and the destabilization of a monoclinic relative to a rhombohedral structrue is discussed.