SUBSTITUTION OF PB BY AG AS A WAY TO OBTAIN NEW HIGH-TEMPERATURE SUPERCONDUCTORS - A QUANTUM-CHEMICAL POINT-OF-VIEW

被引：13

作者：

RYZHKOV, MV

MEDVEDEVA, NI

GUBANOV, VA

机构：

[1] Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1995年 / 56卷 / 09期

关键词：

SUPERCONDUCTORS; AB INITIO CALCULATIONS; ELECTRONIC STRUCTURE; SUPERCONDUCTIVITY;

D O I：

10.1016/0022-3697(95)00012-7

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The cluster discrete variational method is used to calculate the electronic structure of fragments of the crystal lattice of the compounds murdochite (Cu6PbO8) and La2CuO4 containing Ag(I) and Sr(II) substituted for Pb(IV) and La(III), respectively. Data on the energies and structure of the one-electron states and the chemical bonding in these systems are used to study the effects of non-isovalent substitution on the hole concentration and charge distribution in copper oxides.

引用

页码：1231 / 1237

页数：7

共 20 条

[1] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].