• N K GAUR

      Articles written in Pramana – Journal of Physics

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

      AMREEN BANO PREETI KHARE N K GAUR

      More Details Abstract Fulltext PDF

      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.

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