Computational screening of the magnetocaloric materials

Abstract

The interest in the magnetic cooling devices has led to an intensive search for suitable well-performing magnetocaloric materials. High-throughput studies based on density functional theory (DFT) calculations can significantly simplify and increase the range of this search. In this chapter, an effective approach to the screening of magnetocaloric materials based on the information obtained from crystallographic databases is demonstrated. To identify systems of interest, several screening parameters were developed using properties of various well-known materials with magnetocaloric effect (MCE) as a reference. Along with magnetic properties, other factors important for practical applications are taken into consideration including price, availability, and toxicity of candidate materials. Combining these criteria, an algorithm for the screening process is suggested. It utilizes both information readily available in the database and additional ab-initio calculations. A step-by-step application of initial screening parameters to sort out unsuitable materials before performing more computationally heavy assessments allows fast processing of a large number of candidates. This results in a shortlist of promising compounds ranked by their potential which can serve as a guide for experimental research.