MADELUNG POTENTIALS AND VALENCES IN THE Y1BA2CU3O7 SUPERCONDUCTOR

被引：14

作者：

LEDBETTER, H

LEI, M

机构：

[1] Institute for Materials Science and Engineering, National Institute of Standards and Technology, Boulder

来源：

PHYSICA C | 1990年 / 166卷 / 5-6期

关键词：

D O I：

10.1016/0921-4534(90)90048-J

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Using Ewald's method, we calculated the ion-site potentials and Madelung energy of Y1Ba2Cu3O7 (orthorhombic, Pmmm, No. 47). We considered the effects of copper-ion and oxygen-ion valences. Among seven suggested copper-oxygen ion-charge configurations, only two give a low electrostatic bonding energy to agree with oxygen vacancies on O( 1 ) sites. Only one configuration gives a realistic bulk modulus. We perturbed this configuration by equalizing the Cu( 1 )-Cu( 2 ) valences and introducing a hole into the CuO2 plane at the oxygen sites. This configuration also agrees well with observation. © 1990.

引用

页码：483 / 485

页数：3

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