Oxygen migration in La2NiO4+δ

被引：222

作者：

Minervini, L

Grimes, RW ^{[1
]}

Kilner, JA

Sickafus, KE

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2BP, England

[2] Univ Calif Los Alamos Natl Lab, Los Alamos, NM 87454 USA

来源：

JOURNAL OF MATERIALS CHEMISTRY | 2000年 / 10卷 / 10期

关键词：

D O I：

10.1039/b004212i

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：

Atomic scale computer simulation based on energy minimization techniques has been used to study excess oxygen accommodation and migration in La2NiO4+delta. The activation energy for migration in the ac plane is predicted to be 0.29 eV, while the activation energy outside the ac plane, in the b direction is predicted to be 2.90 eV. The activation energies within the ac plane are unaffected by the presence of compensating Ni3+ defects.

引用

页码：2349 / 2354

页数：6

共 49 条

[1] OXYGEN ION MIGRATION IN LA2CUO4 [J].

ALLAN, NL ;

MACKRODT, WC .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1991, 64 (05) :1129-1132

[2] ATOMISTIC SIMULATION OF HIGH-TC OXIDES [J].

ALLAN, NL ;

MACKRODT, WC .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1990, 73 (11) :3175-3184

[3] A COMPARISON OF THE CALCULATED LATTICE AND DEFECT STRUCTURES OF LA2CUO4, LA2NIO4, ND2CUO4, PR2CUO4, Y2CUO4, AL2CUO4 - RELATIONSHIP TO HIGH-TC SUPERCONDUCTIVITY [J].

ALLAN, NL ;

LAWTON, JM ;

MACKRODT, WC .

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1989, 59 (02) :191-206

[4] OXYGEN INTERSTITIAL DEFECTS IN HIGH-T-C OXIDES [J].

ALLAN, NL ;

MACKRODT, WC .

MOLECULAR SIMULATION, 1994, 12 (02) :89-100

[5]

BEILLE J, 1987, CR ACAD SCI II, V304, P1097

[6]

BORN M, 1923, ATOMTHEORIE FESTEN Z

[7] OXYGEN EXCESS IN LAYERED LANTHANIDE NICKELATES [J].

BUTTREY, DJ ;

GANGULY, P ;

HONIG, JM ;

RAO, CNR ;

SCHARTMAN, RR ;

SUBBANNA, GN .

JOURNAL OF SOLID STATE CHEMISTRY, 1988, 74 (02) :233-238

[8]

CATLOW CRA, 1982, COMPUTER SIMULATION

[9] THE ENERGETICS OF LA2-XAXNIO4-Y (A = BA, SR) [J].

DICARLO, J ;

MEHTA, A ;

BANSCHICK, D ;

NAVROTSKY, A .

JOURNAL OF SOLID STATE CHEMISTRY, 1993, 103 (01) :186-192

[10] THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS [J].

DICK, BG ;

OVERHAUSER, AW .

PHYSICAL REVIEW, 1958, 112 (01) :90-103

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