OXYGEN INTERSTITIAL DEFECTS IN HIGH-T-C OXIDES

被引：9

作者：

ALLAN, NL ^{[1
]}

MACKRODT, WC ^{[1
]}

机构：

[1] ICI CHEM & POLYMERS LTD,RUNCORN WA7 4QD,CHESHIRE,ENGLAND

来源：

MOLECULAR SIMULATION | 1994年 / 12卷 / 02期

关键词：

HIGH-T-C; OXIDES; OXYGEN INTERSTITIAL DEFECTS;

D O I：

10.1080/08927029408022526

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：

Atomistic lattice calculations are reported of the energetics associated with the formation of oxygen interstitial defects in La2CuO4, Nd2CuO4, LaNdCuO4, and YBa2Cu3O6. The location and charge state of the additional oxygen are considered and hole-interstitial association energies estimated. The last of these varies considerably from system to system. The implications for the high-T-c behaviour of these materials, including the effects of fluorination on La2CuO4, and Nd2CuO4, are discussed in detail.

引用

页码：89 / 100

页数：12

共 46 条

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[6]

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[9]

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