THEORY OF ELECTRON DISTRIBUTIONS AND CU-63 AND O-17 NUCLEAR-QUADRUPOLE INTERACTIONS IN THE HIGH-TC SYSTEM YBA2CU3O7

被引：32

作者：

SAHOO, N ^{[1
]}

MARKERT, S ^{[1
]}

DAS, TP ^{[1
]}

NAGAMINE, K ^{[1
]}

机构：

[1] UNIV TOKYO,FAC SCI,MESON SCI LAB,BUNKYO KU,TOKYO 113,JAPAN

来源：

PHYSICAL REVIEW B | 1990年 / 41卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.41.220

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A first-principles unrestricted Hartree-Fock cluster investigation has been carried out on the electronic structure of the YBa2Cu3O7 system. The results of this investigation provide satisfactory explanations of Cu63 and O17 nuclear-quadrupole-interaction data. The electron distributions obtained rule out the presence of Cu3+ ions and are supportive of the presence of Cu2+. Cu+, O2-, and O- ions with actual charges departing significantly from the formal charges, indicating the importance of covalency effects. © 1990 The American Physical Society.

引用

页码：220 / 224

页数：5

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