Structural, electronic, magnetic, and magnetocaloric properties in metallic antiperovskite compound Mn3GaC

• Published in: Materials research bulletin 2018-02, Vol.98, p.335-339
• Main Authors: Ennassiri, N., Tahiri, N., El Bounagui, O., Ez-Zahraouy, H., Benyoussef, A.
• Format: Article
• Language: English
• Subjects: COMPUTERIZED SIMULATION; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CRITICAL TEMPERATURE; ELECTRICAL PROPERTIES; ENTROPY; First principal calculations; HYSTERESIS; MAGNETIC FIELDS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MAGNETIZATION; Magnetocaloric properties; MANGANESE COMPOUNDS; MEAN-FIELD THEORY; Metallic antiperovskite compound Mn3GaC; MONTE CARLO METHOD; Monte Carlo simulations; PARAMAGNETISM; PHASE TRANSFORMATIONS; SPECIFIC HEAT
• ISSN: 0025-5408; 1873-4227
• DOI: 10.1016/j.materresbull.2017.10.029

The structural, magnetic properties and magnetocaloric effect of the metallic antiperovskite compound Mn3GaC are investigated, using several theoretical methods such as: the ab-initio calculations, the Monte Carlo simulations and mean field theory. The Curie temperature obtained by Monte Carlo simulation is in good agreement with the experimental results. Around TC a large MCE is found, the maximal values of [endif], ΔTad and RCP are 13.41J/Kg.K, 15.96K,748J/kg (MCs) and 918 J/kg (MFT). [Display omitted] •We have studied the magnetocaloric effect of the metallic antiperovskite compound Mn3GaC.•We used the ab-initio calculations, the Monte Carlo simulations and mean field theory.•A second-order ferromagnetic-paramagnetic phase transition about TC ∼ 249K.•The magnetic moment and the exchange coupling interactions are calculated. The structural, electronic, magnetic, and magnetocaloric properties of the metallic antiperovskite compound Mn3GaC were investigated using several theoretical methods such as: First principle calculations, Monte Carlo simulations and mean field theory. The metallic antiperovskite compound Mn3GaC exhibits a second-order ferromagnetic-paramagnetic phase transition around TC=249K. Using the first principle calculations, the magnetic moment and the exchange coupling interactions values are 1.37μB and J1=35.78meV,J2=40.16meV, respectively. The total magnetization, the susceptibility and the specific heat of this compound are calculated. The critical temperature obtained is in good agreement with the experimental results. Obviously, the large MCE with no hysteresis loss is obtained around TC. The maximum values of the magnetic entropy change (ΔSmag), adiabatic temperature change (ΔTad) and the relative cooling power (RCP) are 13.41J/kg.K, 15.96K, 748J/kg respectively, under applied an external magnetic field of h=5.0T.