First-principles study of magnetic, electronic, elastic and thermal properties of GdFe2

The magnetic, electronic, elastic and thermal properties of GdFe2 have been investigated under ambientand hydrostatic pressure, in the pressure range 0e100 GPa using the Full Potential Nonorthogonal LocalOrbital minimum basis method (FPLO) within the generalized gradient approximation (GGA) and thelocal spin density approximation (LSDA). We have calculated the lattice constant, bulk modulus and itsfirst pressure derivative. The bulk modulus using GGA is 104.05 GPa in fair agreement with experimentalresults. The total magnetic moment of GdFe2 using GGA and LSDA are 3.65 and 4.38 mB at ambientpressure respectively. The pressure effect on the partial, total magnetic moment and total DOS isinvestigated under high pressure the results indicate that GdFe2 is metallic under all applied pressure.The magnetic and thermal heat capacity and entropy for GdFe2 have been studied using results from abinitio calculations and proper models. The magnetic heat capacity contributes only 0.5 J/g K at 793 K andthe thermal heat capacity is saturated at 140 J/mol K above Debye temperature. The maximum contribution of the magnetic entropy to the total entropy is 0.8 J/g K in the studied temperature range.© 2015 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND