Discrete Variational X_a Cluster Calculations.II.Application to the Surface Electronic Structure of MgO

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概要

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• Discrete variational (DV) Xa cluster method is extended to tonic crystals withinclusion of the long-ranged Coulomb potential<cf the tons outside the cluster.As a typical example of partially ionic crystals, the surface and the bulk electronicstructures of Mg0 crystal arc calculated. The strong electric field, the reductionin the Madelung potential and the charge redistribution on the surface are foundto be important factors for the formation of the surface state. Various featuresof the DV-Xa cluster method, such as the size an.d the shape dependence of thecluster, the effect of the exterior potential and so on are investigated.

• 社団法人日本物理学会の論文
• 1978-10-15

著者

• ADACHI Hirohiko

  Department of materials science and engineering, Kyoto University

• Adachi Hirohiko

  Faculty Of Engineering Osaka University

• Tsukada Masaru

  Institute For Molecular Science

• SATOKO Chikatoshi

  Institute for Molecular Science

• Tsukada Masaru

  Institute For Molecular Sciencce

• Adachi Hirohiko

  Department Of Chemistry Hyogo University Of Teacher Education

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