Self-Consistent Madelung Potential for the Cluster Calculation of Partially Ionic Soloids : Application to ReO_3
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概要
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A self-consistent Madelung poteuitial (SCMP) is proposed which can be coun-bined with the DV-Xa cluster naethod for partially ionic solids. The SCMP iscalculated from the exterior tonic charge which is consistent with the chargeof the inner cluster ion. At the sanae time the SCMP compensates a net charge ofthe cluster. The method is-applied to a (Re05)'- cluster in Red. crystal. Theagreement of the valence electronic structure with XPS and APW band calcula-tion is considerably intproved by the use of the SCMP instead of the MP withforunal tonic claarge.
- 社団法人日本物理学会の論文
- 1980-09-15
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