STRUCTURAL AND DEFECT PROPERTIES OF HIGH-T(C) OXIDES DETERMINED BY ATOMISTIC LATTICE SIMULATION

被引：9

作者：

ALLAN, NL ^{[1
]}

BARAM, PS ^{[1
]}

GORMEZANO, A ^{[1
]}

MACKRODT, WC ^{[1
]}

机构：

[1] UNIV OXFORD,DEPT THEORET CHEM,OXFORD OX1 3UB,ENGLAND

来源：

JOURNAL OF MATERIALS CHEMISTRY | 1994年 / 4卷 / 06期

关键词：

D O I：

10.1039/jm9940400817

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 simulations are used to study three sets of high-temperature superconducting cuprates. We concentrate on: (i) the crystal structure of the family of compounds RE2MCu2O6 (RE = La, Nd, Y; M = Ca, Sr, Ba); different members of this family have different cation orderings, and only those with divalent cations between the CuO5 pyramids appear to give rise to high-T(c) behaviour; (ii) the thermodynamic stability of the tetragonal 'infinite-layer' compounds MCuO2 (M = Mg, Ca, Sr, Ba), and the calculated defect chemistry of tetragonal CaCuO2 and SrCuO2; (iii) oxygen vacancy energies in YBa2Cu3O7 and YBa2Cu4O8. In each case the implications for the high-T(c) properties of these materials are discussed.

引用

页码：817 / 824

页数：8

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