Influence of sequential lithium insertions on the physical properties of spinel manganese oxide

We present first principles studies based on density functional theory (DFT) to investigate the lithium intercalation process in spinel manganese oxide compound. The lattice volume change, energetics, and insertion voltage were systematically examined upon sequential lithium insertions into the lattice. The charge transfer mechanism upon lithium intercalation was studied by analyzing the calculated spectra of density of states. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007