Structural,elastic, electronic and thermodynamic properties of uranium filled skutterudites UFe4P12: First principle method |
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| Affiliation: | 1. Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi Bel Abbes 22000, Algeria;2. Magnetic Laboratory, Djillali Liabes University, Sidi Bel Abbes 22000, Algeria;3. Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes 22000, Algeria;4. Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia;5. Modeling and Simulation Materials Sciences Laboratory, Sidi-Bel-Abbès University, Sidi Bel Abbes 22000, Algeria;6. Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001, India;7. Djillali Liabes University, Faculty of Letters, Languages and Arts, Department of Foreign Languages, English Section, Sidi Bel Abbes 22000, Algeria;1. Escuela Superior de Ingeniería Mecánica y Eléctrica Unidad Ticomán, Instituto Politécnico Nacional, 07340 México, D. F., México;2. CIDS-ICUAP, Benemérita Universidad Autónoma de Puebla, 14 sur y Avenida San Claudio, Edif. 137, 72570 Puebla, Pue., México |
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| Abstract: | We present a theoretical study of structural, elastic, thermodynamic, and electronic properties of the uranium filled skutterudite UFe4P12. We use the full-potential linear muffin–tin orbital (FP-LMTO) method in which the local density approximation (LDA) is used for the exchange-correlation (XC) potential. The lattice parameter at equilibrium, the bulk modulus, its pressure derivative, the elastic constants and the band structure energy of the filled skutterudite UFe4P12 are calculated and systematically compared to available theoretical and experimental data. Herein, we use the total energy variation as function of strain technique to determine independent elastic constants and their pressure dependence. Furthermore, using quasi-harmonic Debye model with phonon effects, the effect of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity of UFe4P12 are investigated for the first time. Band structure of UFe4P12 indicates a tendency of forming a pseudo-gap that appears above the Fermi level at Γ point. This is a unique characteristic of skutterudite, especially when a single phosphorous p-band crosses the Fermi level. The crossing band is, indeed, pushed down by the repulsion of U f-resonance states. |
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| Keywords: | Ab initio Elastic properties Thermodynamic properties Electronic properties |
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