Electronic structure and lithium ion migration of La4/3-yLi3yTi2O6 using cluster model

被引：11

作者：

Inoue, N ^{[1
]}

Zou, Y ^{[1
]}

机构：

[1] Ehime Univ, Dept Phys, Fac Sci, Matsuyama, Ehime 7908577, Japan

来源：

SOLID STATE IONICS | 2005年 / 176卷 / 31-34期

关键词：

lithium ionic conductor; electronic state calculation; DV-X alpha cluster method;

D O I：

10.1016/j.ssi.2005.01.013

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We used the DV-X alpha cluster method to calculate the electronic state of La4/3-yLi3yTi2O6 (y=0.21). The model cluster used is the formula LiTi8O20 and the density of state (DOS), the bond overlap population (BOP) and the net charge (NC) were calculated. A Li ion in the model cluster was moved from 1b site to another 1b site along the x-axis, and the BOP and the NC calculated were discussed. The potential energy was calculated with the movement of the Li ion along the x-axis. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：2341 / 2344

页数：4

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