Lattice specific heat for the RMIn5 (R=Gd, La, Y; M=Co, Rh) compounds: Non-magnetic contribution subtraction

• Published in: Journal of magnetism and magnetic materials 2016-06, Vol.407, p.406-411
• Main Authors: Facio, Jorge I., Betancourth, D., Cejas Bolecek, N.R., Jorge, G.A., Pedrazzini, Pablo, Correa, V.F., Cornaglia, Pablo S., Vildosola, V., García, D.J.
• Format: Article
• Language: English
• Subjects: Ab initio; Compounds; DFT; Magnetic; Phonons
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2016.01.053

We analyze theoretically a common experimental process used to obtain the magnetic contribution to the specific heat of a given magnetic material. In the procedure, the specific heat of a non-magnetic analog is measured and used to subtract the non-magnetic contributions, which are generally dominated by the lattice degrees of freedom in a wide range of temperatures. We calculate the lattice contribution to the specific heat for the magnetic compounds GdMIn5 (M=Co, Rh) and for the non-magnetic YMIn5 and LaMIn5 (M=Co, Rh), using density functional theory based methods. We find that the best non-magnetic analog for the subtraction depends on the magnetic material and on the range of temperatures. While the phonon specific heat contribution of YRhIn5 is an excellent approximation to the one of GdCoIn5 in the full temperature range, for GdRhIn5 we find a better agreement with LaCoIn5, in both cases, as a result of an optimum compensation effect between masses and volumes. We present measurements of the specific heat of the compounds GdMIn5 (M=Co, Rh) up to room temperature where it surpasses the value expected from the Dulong–Petit law. We obtain a good agreement between theory and experiment when we include anharmonic effects in the calculations.