• T SEDDIK

      Articles written in Bulletin of Materials Science

    • Structural, elastic, optoelectronic and magnetic properties of CdHo$_2$S$_4$ spinel: a first-principle study

      I HATRAF O MERABIHA T SEDDIK H BALTACHE R KHENATA R AHMED SALEEM A KHAN A BOUHEMADOU SIKANDER AZAM S BIN OMRAN

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      We report the results of the full-potential linearized augmented plane wave (FP-LAPW) calculations on the structural, elastic, optoelectronic and magnetic properties of CdHo$_2$S$_4$ spinel. Both the generalized gradient approximation (GGA) and Trans-Blaha modified Becke-Johnson potential (TB-mBJ) are used to model the exchange-correlation effects. The computed lattice parameter, internal coordinate and bulk modulus are in good agreement with the existing experimentaldata. According to the calculated elastic moduli, CdHo$_2$S$_4$ is mechanically stable with a ductile nature and a noticeableelastic anisotropy. The ferromagnetic phase of CdHo2S4 is energetically favourable compared to non-magnetic one, with ahigh magnetic moment of about 8.15 $\mu$B. The calculated band structure demonstrates that the title compound is a direct bandgap semiconductor. The TB-mBJ yields a band gap of $\sim$1.86 and $\sim$2.17 eV for the minority and majority spins, respectively.The calculated optical spectra reveal a strong response in the energy range between the visible light and the extreme UVregions.

    • A first-principles investigation on electronic, optical and thermoelectric properties of La$_2$Pd$_2$O$_5$ compound

      SIKANDER AZAM MUHAMMAD IRFAN MUHAMMAD WAQAS IQBAL MUHAMMAD ARSHAD KAMRAN R KHENATA T SEDDIK BANAT GUL M SHOAIB M SOHAIL SALEEM AYAZ KHAN S H NAQIB T OUAHRANI XIAOTIAN WANG

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      A number of ternary-semiconductor oxides have shown promise for potential applications in catalysis, thermoelectricity, optoelectronics and electrochemistry. In this work, the thermoelectric and optoelectronic properties of La$_2$Pd$_2$O$_5$ compound are studied by the full-potential linearized augmented plane wave method based on density functional theory. The electronic band structure shows an indirect band gap of 1.342 eV for La$_2$Pd$_2$O$_5$. Partial and total density of states indicate strong hybridization among different electronic orbitals. The upper part of the valence band is dominated by the Pd-d and O-p states, while the lower conduction band originates mainly from the Pd-d state. Dielectric functions including the imaginary and real parts, along with other optical constants, such as absorption coefficient, energy loss function, reflectivity and refractive index, have been reported for the first time. Thermoelectric properties, including electrical and thermal conductivity, Seebeck coefficient and power factor with variation in temperature are also presented and discussed using semi-classical Boltzmann transport theory for the first time for La$_2$Pd$_2$O$_5$. It has been found that La$_2$Pd$_2$O$_5$ has attractive optoelectronic and thermal properties that can make it a suitable candidate for efficient thermoelectric and optoelectronic device applications.

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    • Dr Shanti Swarup Bhatnagar for Science and Technology

      Posted on October 12, 2020

      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
      Chemical Sciences 2020

      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
      Physical Sciences 2020

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      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

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