Magnetic properties and large magnetocaloric effect in the perovskite Mn3GeC compound: Ab initio and Monte Carlo calculations. (2nd January 2022)

• Record Type: Journal Article
• Authors: Charif Alaoui, Y.; Tahiri, N.; El Bounagui, O.; Ez-Zahraouy, H.
• Is Part Of: Phase transitions. Volume 95:Number 1(2022)
• Page Start: 10
• Page End: 18
• Publication Date: 2022-01-02
• Subjects: Perovskite Mn3GeC -- magnetocaloric effect -- magnetic properties -- Ab initio calculations -- Monte Carlo simulations; Phase transformations (Statistical physics) -- Periodicals; 530.47405
• DOI: 10.1080/01411594.2021.1999950
• Languages: English
• ISSNs: 0141-1594

Abstract

ABSTRACT: We report first-principles calculations on the electronic, magnetic, and magnetocaloric properties of the perovskite metal compound Mn3 GeC. We have studied this compound using a combination of density functional theory calculations (DFT) and Monte Carlo methods. The metallic perovskite Mn3 GeC materials have a secondary ferromagnetic-paramagnetic transition around TC = 330 K. Our calculations show that this compound is more stable in the equilibrium state of the ferromagnetic network, estimated in agreement with the experimental parameter. The results of the simulation reveal that the Mn3 GeC structure behaving of metallic nature; using calculations of first-principles, the magnetic and magnetocaloric properties have been calculated. Additionally, the magnetization and the susceptibility have been determined and the obtained critical temperature TC is in good agreement with the experimental results. The magnetic entropy and the relative cooling power for different external magnetic fields are obtained around TC .