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    • Keywords


      Alloys; ab initio calculations; electronic properties; DFT.

    • Abstract


      Structural, electronic, optical and thermodynamic properties of the SrTe$_{1−x}$O$_x$ alloys ($0 ≤ x ≤ 1$) in rock-salt phase are calculated using the full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential for structural properties was calculated by the standard local density approximation (LDA) and GGA (PBE) and the new form of GGA (WC) which is an improved form of the most popular Perdew–Burke–Ernzerhof (PBE), while for electronic properties, in addition to LDA, GGA corrections; Engel–Vosko GGA (EV-GGA) and modified Becke–Johnson (mBJ) schemes were also applied. The results show that the use of GGA (WC) in our calculations is more appropriate than GGA and LDA and gives a good description of structural properties such as lattice parameters and bulk modulus. Our investigation on the effect of composition on lattice constant, bulk modulus and band gap for ternary alloys shows almost nonlinear dependence on the composition. In addition to FP-LAPW method, the composition dependence of the refractive index and the dielectric constant was studied by different models. On the other hand, the thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing $\Delta H_m$ as well as the phase diagram.

    • Author Affiliations



      1. Department of Physics, Faculty of Sciences, Badji Mokhtar University, P.O. Box 12, 23000 Annaba, Algeria
      2. Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria
      3. Laboratoire de Physique et d’électronique (LPE), Faculté des Sciences, Université Libanaise, El Hadath, Beirut, Lebanon
    • Dates

  • Bulletin of Materials Science | News

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      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

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

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