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    • Electro-optic response of metal halide $\rm{C_{s}PbI_{3}}$: A first-principles study

      AMREEN BANO PREETI KHARE N K GAUR

      Research Article Volume 89 Issue 2 August 2017 Article ID 0021

    • Fulltext

       

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      Permanent link:
      https://www.ias.ac.in/article/fulltext/pram/089/02/0021

    • Keywords

       

      Electronic band structure; density of states; dielectric function; refractive index; absorption coefficient; optical conductivity

    • Abstract

       

      A theoretical study of electronic and optical properties of metal-halide cubic perovskite, $\rm{C_{s}PbI_{3}}$, is presented, using first-principles calculations with plane-wave pseudopotential method as implemented in the PWSCF code. In this approach, local density approximation (LDA) is used for exchange-correlation potential. A strong ionic bonding is observed between Cs and I orbitals and a weak covalent bonding is found between Pb-I and Cs-Pb orbitals. The optical properties of this compound are interesting and it has many applications in optoelectronic devices.

    • Author Affiliations

       

      AMREEN BANO1 PREETI KHARE1 N K GAUR1

      1. Department of Physics, Barkatullah University, Bhopal 462 026, India

    • Dates

       
      Published
      15 August 2017
      Manuscript received
      13 June 2016
      Manuscript revised
      29 December 2016
      Accepted
      25 January 2017
      Early published
      Unedited version published online
      Final version published online
      8 July 2017

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