UNRESTRICTED HARTREE-FOCK CALCULATIONS FOR A CLUSTER MODEL OF COO

被引：7

作者：

KLEIN, DL ^{[1
]}

SURRATT, GT ^{[1
]}

KUNZ, AB ^{[1
]}

机构：

[1] UNIV ILLINOIS,MAT RES LAB,URBANA,IL 61801

来源：

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS | 1979年 / 12卷 / 19期

关键词：

D O I：

10.1088/0022-3719/12/19/010

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Self-consistent unrestricted Hartree-Fock calculations are performance for a CoO6010- cluster imbedded in a Madelung potential field simulating the rest of the solid. The O 2p-like and Co 3d-like stakes mix but are non-interacting, implying d electron localisation. The widths of the correlated p-like and d-like states are 3.94 eV and 5.38 eV respectively and these values agree well with experimental photoemission results.

引用

页码：3913 / 3919

页数：7

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