First-principles calculations of structural, elastic, thermodynamic, electronic and magnetic investigations of the filled skutterudite alloy UFe4Sb12

Abstract

The Structural, elastic, thermodynamic, electronic and magnetic properties of the filled skutterudite UFe4Sb12 were calculated using the full-potential linear muffin- tin orbital (FPLMTO) method based on the density functional theory (DFT) within the LDA and LSDA approximation. The equilibrium lattice parameters, bulk modulus and its pressure derivative were investigated. A detailed description shows that the LSDA approximation predicted the better illustration of electronic structures for UFe4Sb12. The elastic properties such as bulk modulus, shear modulus, Young′s modulus and anisotropy factor have been derived from the calculated elastic constants. Also, pressure dependent longitudinal velocity, transverse velocity and Debye temperature have been deduced from the elastic properties. The thermodynamic properties are investigated using the quasi-harmonic Debye model, in which the phononic effects are considered. The effect of pressure and temperature on the relative volume, bulk modulus, heat capacity, thermal expansion and Debye temperature were also estimated in the whole pressure range of 0–50GPa and temperature range of 0–3000K. The electronic properties are discussed from the band structure calculations. The calculated results are in accord with other data.