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On First Principles of the Electronic Structure of Spinel LiMn2O4(PDF)

《哈尔滨理工大学学报》[ISSN:1007-2683/CN:23-1404/N]

Issue:
2009年05期
Page:
8-11
Research Field:
材料科学与工程
Publishing date:

Info

Title:
On First Principles of the Electronic Structure of Spinel LiMn2O4
Author(s):
AN Yong-liang1; YU Ze-min1; LIANG Hui-yan1; PAN Guan-jun2
1.School of Material Science and Engineering; Harbin University of Science and Technology; Harbin 150040; China; 2.Department of Material Science and Engineering; Harbin Institute of Technology; Harbin 150001; China
Keywords:
spinel LiMn2O4 first-principle band structure density of states
PACS:
TN304.01
DOI:
-
Abstract:
Band structures and densities of states on LiMn2O4 has been investigated by first-principles calculations with ultra-soft pseudo-potentials plane-wave method based on the density functional theory and the total energy of primitive cell of LiMn2O4 was calculated.The calculational results indicated that the cathode material for lithium-ion battery is a direct-gap semiconductor,which is a good conductor for Li ions.In LiMn2O4 crystal,O-2p orbits and Mn-3d orbits are strongly overlapped so the interaction of Mn...

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Last Update: 2009-12-16