| 摘要 |
<P>PROBLEM TO BE SOLVED: To design an optimum positive electrode material of an LiMn<SB>2-x</SB>Me<SB>x</SB>O<SB>4</SB>compound oxide lithium secondary battery with a high degree of accuracy using a computer technique. <P>SOLUTION: This design method of the LiMn<SB>2-x</SB>Me<SB>x</SB>O<SB>4</SB>compound oxide suited for the positive electrode material of the lithium secondary battery uses a means for grasping increase/decrease in the electron density of Mn atoms and O atoms when some Mn atoms are substituted by Me atoms, and a means for grasping increase/decrease in the diffusion coefficient of the Mn atoms when some Mn atoms are substituted by the Me atoms. Preferably, the increase/ decrease in the electron density of the Mn atoms and the O atoms is grasped by a quantum mechanical technique, and the increase/decrease in the diffusion coefficient of the Mn atoms is grasped by a classical mechanical technique. <P>COPYRIGHT: (C)2003,JPO |
