The effect of cation doping on spinel LiMn2O4: a first-principles investigation

✍ Scribed by Siqi Shi; Chuying Ouyang; Ding-sheng Wang; Liquan Chen; Xuejie Huang

• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 195 KB
• Volume: 126
• Category: Article
• ISSN: 0038-1098
• DOI: 10.1016/s0038-1098(03)00234-5

✦ Synopsis

The effect of the cation doping on the electronic structure of spinel LiM y Mn 22y O 4 (M ¼ Cr, Mn, Fe, Co and Ni) has been calculated by first-principles. Our calculation shows that new M-3d bands emerge in the density of states compared with that in LiMn 2 O 4 . Simultaneously, the new O-2p bands appear accordingly in almost the same energy range around the Fermi energy owing to the M-3d/O-2p interaction. It is found that the appearance of new O-2p bands in the lower energy position results in a higher intercalation voltage. Consequently, the origin of higher intercalation voltage in LiM y Mn 22y O 4 can be ascribed to the lower O-2p level introduced by the doping cation M.