Ionic conduction and chemical bonds of Li ion in La4/3-yLi3yTi2O6

被引：3

作者：

Inoue, N ^{[1
]}

Zou, Y ^{[1
]}

机构：

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

来源：

IONICS | 2005年 / 11卷 / 1-2期

关键词：

Physical Chemistry; Potential Energy; Energy Source; Power Generation; Electronic State;

D O I：

10.1007/BF02430404

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：

The electronic state of La4/3-yLi3yTi2O6 (y = 0.21) was studied by the DV-X alpha. cluster method. Four model clusters were used to calculate the density of state (DOS), the bond overlap population (BOP) and the net charge (NC). 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. Furthermore, we calculated the potential energy with the movement of the Li ion along the x axis.

引用

页码：76 / 80

页数：5

共 15 条

[1] DISCRETE VARIATIONAL X-ALPHA CLUSTER CALCULATIONS .1. APPLICATION TO METAL CLUSTERS [J].

ADACHI, H ;

TSUKADA, M ;

SATOKO, C .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1978, 45 (03) :875-883

[2]

Belous A. G., 1987, Izv. Akad. Nauk SSSR, V23, P470

[3] Nuclear magnetic resonance investigation of Li+ -ion dynamics in the perovskite fast-ion conductor Li3xLa2/3-x□1/3-2xTiO3 [J].

Emery, J ;

Bohnké, O ;

Fourquet, JL ;

Buzaré, JY ;

Florian, P ;

Massiot, D .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (03) :523-539

[4] Structural and microstructural studies of the series La2/3-xLi3x square 1/3-2xTiO3 [J].

Fourquet, JL ;

Duroy, H ;

CrosnierLopez, MP .

JOURNAL OF SOLID STATE CHEMISTRY, 1996, 127 (02) :283-294

[5] Lithium NMR study on Li-ion conducting A-site deficient perovskites [J].

Hirakoso, Y ;

Harada, Y ;

Saito, Y ;

Yoshida, Y ;

Kuwano, J .

ELECTROCERAMICS IN JAPAN III, 2000, 181-1 :179-182

[6] Influence of composition on the structure and conductivity of the fast ionic conductors La2/3-xLi3xTiO3 (0.03 ≤ x ≤ 0.167) [J].

Ibarra, J ;

Várez, A ;

León, C ;

Santamaría, J ;

Torres-Martínez, LM ;

Sanz, J .

SOLID STATE IONICS, 2000, 134 (3-4) :219-228

[7] Influences of carrier concentration and site percolation on lithium ion conductivity in perovskite-type oxides [J].

Inaguma, Y ;

Itoh, M .

SOLID STATE IONICS, 1996, 86-8 :257-260

[8] CANDIDATE COMPOUNDS WITH PEROVSKITE STRUCTURE FOR HIGH LITHIUM IONIC-CONDUCTIVITY [J].

INAGUMA, Y ;

CHEN, LQ ;

ITOH, M ;

NAKAMURA, T .

SOLID STATE IONICS, 1994, 70 :196-202

[9] HIGH IONIC-CONDUCTIVITY IN LITHIUM LANTHANUM TITANATE [J].

INAGUMA, Y ;

CHEN, LQ ;

ITOH, M ;

NAKAMURA, T ;

UCHIDA, T ;

IKUTA, H ;

WAKIHARA, M .

SOLID STATE COMMUNICATIONS, 1993, 86 (10) :689-693

[10] Variation of electronic state of AgI-based superionic conductors with movement of Ag ions [J].

Kowada, Y ;

Yamada, Y ;

Tatsumisago, M ;

Minami, T ;

Adachi, H .

SOLID STATE IONICS, 2000, 136 (136-137) :393-397

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