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Structural, electronic, elastic and thermodynamic properties of XFe4P12 (X = Tb and Dy) filled skutterudite using FP-LMTO method

Laoufi, Samir Mustapha; Touia, Amina; Ameri, Mohammed; Ameri, Ibrahim; Boufadi, Fatima; Boudia, Keltouma; Slafnani, Amel; Belkharroubi, Fadila; Al-Douri, Y.


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        "affiliation": "Univ Djilali Liabes Sidi Bel Abbes, LPCMA, Sidi Bel Abbes 22000, Algeria", 
        "name": "Laoufi, Samir Mustapha"
      }, 
      {
        "affiliation": "Univ Djilali Liabes Sidi Bel Abbes, LPCMA, Sidi Bel Abbes 22000, Algeria", 
        "name": "Touia, Amina"
      }, 
      {
        "affiliation": "Univ Djilali Liabes Sidi Bel Abbes, LPCMA, Sidi Bel Abbes 22000, Algeria", 
        "name": "Ameri, Mohammed"
      }, 
      {
        "affiliation": "Univ Djillali Liabes Sidi Bel Abbes, Fac Exact Sci, Dept Phys, POB 089, Sidi Bel Abbes 22000, Algeria", 
        "name": "Ameri, Ibrahim"
      }, 
      {
        "affiliation": "Univ Djilali Liabes Sidi Bel Abbes, LPCMA, Sidi Bel Abbes 22000, Algeria", 
        "name": "Boufadi, Fatima"
      }, 
      {
        "affiliation": "Univ Djilali Liabes Sidi Bel Abbes, LPCMA, Sidi Bel Abbes 22000, Algeria", 
        "name": "Boudia, Keltouma"
      }, 
      {
        "affiliation": "Univ Djilali Liabes Sidi Bel Abbes, LPCMA, Sidi Bel Abbes 22000, Algeria", 
        "name": "Slafnani, Amel"
      }, 
      {
        "affiliation": "Univ Djilali Liabes Sidi Bel Abbes, LPCMA, Sidi Bel Abbes 22000, Algeria", 
        "name": "Belkharroubi, Fadila"
      }, 
      {
        "affiliation": "Univ Malaysia Perlis, Inst Nono Elect Engn, Kangar 01000, Perlis, Malaysia", 
        "name": "Al-Douri, Y."
      }
    ], 
    "description": "The physical properties of TbFe4P12 and DyFe4P12 ternary alloys have been described using the full potential linear muffin-tin orbital's (FP-LMTO) method within local density approximation (LDA) and local spin-density approximation (LSDA). The equilibrium lattice constants of both alloys are in good agreement with experimental data. The electronic band structure and density of state depict that the alloys as conductors. The computed elastic constants C-ij, the bulk modulus B, anisotropy factor A, shear modulus G, Young's modulus E, Poisson's ratio v and B/G rations of XFe4P12 (X = Tb, Dy) at different pressures using LDA are found. The sound velocities and Debye temperature are too anticipated from elastic constants. Eventually, the fluctuations of the primitive cell volume, expansion coefficient alpha, bulk modulus B, heat capacity (c(p) and c(v)) Debye temperature theta(D), and entropy S, at pressure 0-50 GPa and temperature between 0 and 3000 K are obtained. (C) 2016 Elsevier GmbH. All rights reserved.", 
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    "title": "Structural, electronic, elastic and thermodynamic properties of XFe4P12 (X = Tb and Dy) filled skutterudite using FP-LMTO method"
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