Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd

We present an efficient computational approach to evaluate field-dependent entropy of magnetocaloric materials from ab-initio methods. The temperature dependence is reported for the change, specific heat and magnetization hcp Gd. To obtain optimal accuracy in calculations, a mixed-scheme magnetic Monte Carlo simulations proposed found be superior using pure quantum or classic statistics. It demonstrated that lattice contributions play role change dominating contribution comes contribution. total calculated agrees with measurements at room temperature.