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.
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页码：3913 / 3919
页数：7
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