Magnetic thermodynamics of fcc Ni from first-principles partition function approach

Abstract

Exploration of longstanding issues in magnetic materials, for example the nature of Curie/Néel temperature and the Schottky anomaly of heat capacity, appeals to reliable models at finite temperatures. Based on first-principles calculations and partition function approach with the microstates being the collinear magnetic configurations, the magnetic thermodynamics of fcc Ni, including the heat capacity and the pressure-dependent Curie temperature, is predicted well and compared with the results from experiments and mean-field approach. As demonstrated in fcc Ni, it is found that the magnetic thermodynamics containing anomalies stems from the magnetic configurational entropy caused by the competition of various magnetic states.