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Influence of sequential lithium insertions on the physical properties of spinel manganese oxide
Author(s) -
Ning Liancai,
Wu Jinping,
Zhou Chenggang,
Yao Shujuan,
Pi Zhenbang,
Cheng Hansong
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21017
Subject(s) - density functional theory , intercalation (chemistry) , spinel , manganese , chemistry , lithium (medication) , lattice (music) , computational chemistry , oxide , inorganic chemistry , charge density , chemical physics , materials science , physics , organic chemistry , medicine , quantum mechanics , acoustics , metallurgy , endocrinology
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