Structural, elastic, electronic and thermodynamic properties of uranium filled skutterudites UFe4P12: First principle method

摘要: Abstract We present a theoretical study of structural, elastic, thermodynamic, and electronic properties the uranium filled skutterudite UFe4P12. use full-potential linear muffin–tin orbital (FP-LMTO) method in which local density approximation (LDA) is used for exchange-correlation (XC) potential. The lattice parameter at equilibrium, bulk modulus, its pressure derivative, elastic constants band structure energy UFe4P12 are calculated systematically compared to available experimental data. Herein, we total variation as function strain technique determine independent their dependence. Furthermore, using quasi-harmonic Debye model with phonon effects, effect P temperature T on parameter, thermal expansion coefficient, heat capacity investigated first time. Band indicates tendency forming pseudo-gap that appears above Fermi level Γ point. This unique characteristic skutterudite, especially when single phosphorous p-band crosses level. crossing is, indeed, pushed down by repulsion U f-resonance states.