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    • A three-body force shell model calculation of Schottky defect formation energies of ionic crystals with CsCl structure

      V Mishra S P Sanyal R K Singh

      Condensed Matter Physics Volume 28 Issue 2 February 1987 pp 217-228

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      https://www.ias.ac.in/article/fulltext/pram/028/02/0217-0228

    • Keywords

       

      Schottky defect energy; rigid shell model; polarizable point ion model; three-body force shell model

    • Abstract

       

      A three-body force shell model (TSM) for the calculation of Schottky defect formation energies in solids with cesium chloride structure has been developed by incorporating the effects of long-range three-body interactions (TBI) in the shell model. These TBI in the defect lattice arise from the deformation of electron shells when the nearest neighbour ions get relaxed from their equilibrium position. This model has been used to calculate the cation and anion extraction and Schottky defect formation energies of CsCl, CsBr, CsI, TlCl, TlBr and NH4Cl crystals. The calculated values of these defect properties agree reasonably well with their measured values.

    • Author Affiliations

       

      V Mishra1 S P Sanyal1 2 R K Singh1 3

      1. Department of Physics, Bhopal University, Bhopal - 462 026, India
      2. Max-Planck-Institut fur Festkörperforschung, Heisenbergstraße 1, Stuttgart-80 - D-7000, Federal Republic of Germany
      3. Centre for Science and Technology Development Studies, MAPCOST, Bhopal - 462 016, India

    • Dates

       
      Published
      February 1987
      Manuscript received
      19 May 1986
      Manuscript revised
      4 November 1986

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