First-principles prediction of insertion potentials in Li-Mn oxides for secondary Li batteries

AYDINOL M. K., Ceder G.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY, vol.144, no.11, pp.3832-3835, 1997 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 144 Issue: 11
  • Publication Date: 1997
  • Doi Number: 10.1149/1.1838099
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.3832-3835
  • Middle East Technical University Affiliated: Yes


First-principles methods have started to be widely used in materials science for the prediction of propel-ties of metals, alloys, and compounds. In this study, we demonstrate how first-principles methods can be used to predict the average open-circuit voltage that can be obtained from a lithium battery with spinel or layered manganese oxides used as the cathode. For this purpose we combine a basic thermodynamical model with the ab initio pseudopotential method. The good agreement between the computed and experimental average output potentials suggests that first-principles methods can be an important tool to design novel battery materials.