Systematic Research on Insertion Materials Based on Superlattice Models in a Phase Triangle of LiCoO[sub 2]-LiNiO[sub 2]-LiMnO[sub 2]

• DOI: 10.1149/1.1783908
• Publication Date: 2004-08-30T22:01:39Z
• Authors: Yukinori Koyama; Yoshinari Makimura; Isao Tanaka; Hirohiko Adachi; Tsutomu Ohzuku
• Keywords: Zigzag; Non-blocking I/O

The first-principles calculations on the lithium insertion materials have been done to give rationale for research advanced lithium-ion batteries. To apply computational methods, model crystals are constructed by assuming in-plane two-dimensional superlattices based -type structure three sides of a phase triangle Model consisting superlattice gives two transition metal elements in ratio 3 1 and 2 1. For 1, assumed, i.e., so-called "straight" "zigzag" models. these indicate that (i) is solid solution between (ii) not expected be (unstable, separation expected), (iii) stable phase). Among compounds calculated, having layered may new compound their formal charges, which neither nor NiO From theoretical results, design toward implementation novel batteries discussed. © 2004 Electrochemical Society. All rights reserved.