In-Silico Thermodynamic Description of Heusler Compounds Applied to Magnetocalorics by Monte Carlo Simulations Starting from Ab-Initio

authors	Amorim, CO; Goncalves, JN; Amaral, VS; Amaral, JS
nationality	International
journal	EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
author keywords	Monte Carlo simulations; Magnetocalorics; Heusler compounds; Thermodynamics; Computational chemistry
abstract	Heusler compounds are one of the most versatile families of materials, showing a wide range of technological applications. Here we present a pure in-silico approach to fully study the physical properties of this promising family of materials as potential competitive magnetocalorics. The temperature and field dependence of the magnetization of three ternary Heusler compounds (Co2CrGa, Co2FeGa and Co2MnGa), as well as of two quaternary Heusler types (Co2CrxY1-xGa, Y=Fe and Mn) was simulated using DFT ab-initio and Random Path Sampling Monte Carlo methods. These approaches also allowed the calculation of their corresponding Curie temperatures and their isothermal magnetic entropy change. This manuscript also illustrates a proof of concept of guiding magnetocaloric research using purely computational resources, through the synergy between ab-initio and the Random Path Sampling, in line with recent high-throughput computational materials design approaches.
publisher	WILEY-V C H VERLAG GMBH
issn	1434-1948
isbn	1099-0682
year published	2020
volume	2020
issue	14
beginning page	1271
ending page	1277
digital object identifier (doi)	10.1002/ejic.202000046
web of science category	Chemistry, Inorganic & Nuclear
subject category	Chemistry
unique article identifier	WOS:000525953900005