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    Role of Zn in modification of electronic and optical properties of c-SrZrO3: a computational insight
    (Iop Publishing Ltd, 2020) Rizwan, Muhammad; Anam, S.; Farman, Muhammad; Akgul, Ali; Uzma, M.
    In this article, a DFT study is carried out to explore the electronic, structural and optical properties of SrZrO3(SZO). Zn is doped at Sr site in minimum quantity to explore the minimal effect of Zn on electronic behaviour and its impact on other properties. For investigation of these properties, Ultrasoft pseudopotentials (USP) and Generalized Gradient Approximation suggested by Perdew, Burke, and Ernzerhof (GGA-PBE) functional is executed. The inclusion of Zn at Sr site in SZO affects the electronic and optical properties significantly. Band gap was expressively reduced from 3.315 eV to 2.618 eV which has direct impact with interacting energies. The nature of band gap for both intrinsic and doped systems remain indirect which means Zn inclusion did not affect the nature of band gap. The change in electronic properties due to addition of impurity leads towards change in optical properties. All the optical properties including complex dielectric function, absorption spectra, reflection coefficient, refractive index and extinction coefficient were calculated. The results showed a clear red shift in the absorption spectra along with peak shifting from 2.98 eV to 0.63 eV and the refractive index obtained for pure material is 2.13 which then altered to 2.45 due to doping. Doping of zinc in SZO significantly alter the electronic and optical properties and thus making it a valuable asset for optoelectronic devices.
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    Öğe
    Variation in electronic and optical responses due to phase transformation of SrZrO3 from cubic to orthorhombic under high pressure: a computational insight
    (Indian Assoc Cultivation Science, 2022) Rizwan, M.; Farman, M.; Akgul, A.; Usman, Z.; Anam, S.
    In this paper, phase transition in SrZrO3 under high pressure has been investigated computationally using first principles calculation with ultra-soft pseudo-potential and generalized gradient approximation suggested by Perdew, Burke, and Ernzerhof correlation functional. The point where the enthalpy vs pressure curves of cubic and orthorhombic phases coincide is observed for the evaluation of phase transition pressure. The phase transition from cubic to orthorhombic has been observed at 72.0 GPa pressure. At phase transition, the electronic band gap, total density of states, lattice parameter, volume and optical properties of SrZrO3 are explored. The band gap as well as the lattice parameter and volume reduce during phase transformation from cubic to orthorhombic. The band gap values at 67.0 GPa for cubic and orthorhombic phases are simultaneously 3.418 eV and 4.117 eV whereas at final pressure of 74.0 GPa, these values are 3.368 eV and 4.108 eV, respectively. The calculated and reported values of refractive index, dielectric function and absorption spectra are comparable. The calculated values of static refractive index are 2.1 and 2.2 for cubic and orthorhombic SrZrO3, respectively.