First-principles investigation on structural,elastic, electronic and thermodynamic properties of filled skutterudite PrFe4P12 compound for thermoelectric applications |
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| Authors: | Mohammed Ameri Belfedhal Abdelmounaim Mokhtar Sebane Rabah Khenata Dinesh Varshney Bachir Bouhafs |
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| Institution: | 1. Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi Bel-Abbes 22000, Algeria;2. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Mascara 29000, Algeria;3. Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001, India;4. Modeling and Simulation in Materials Science Laboratory, Physics Department, University Djillali Liabes, Sidi Bel-Abbes, Algeria |
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| Abstract: | Filled skutterudite compound PrFe4P12 is studied using the full potential linear muffin-tin orbital method with the local density approximation for the exchange correlation potential to investigate the systematic trends for structural and elastic properties of the cubic PrFe4P12 skutterudite. The calculated ground state quantities such as the lattice constant and internal free parameters are in fairly good agreement with the available experimental data. The elastic constants and their pressure dependence are obtained by calculating the total energy versus volume-conserving strains using the Mehl model. Pressure and temperature effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacity are obtained in the range of 0–30 GPa and 0–1000 K. Reduction of bulk modulus and Debye temperature with temperature essentially indicates the thermal softening of the rare earth-filled skutterudites lattice. |
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| Keywords: | elasticity density functional theory thermal properties |
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