Structural, electronic and magnetic properties of LaCr2Si2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation

Autor: A. Endichi, H. Zaari, A. Benyoussef, A. El Kenz
Jazyk: angličtina
Rok vydání: 2018
Předmět:
Zdroj: Results in Physics, Vol 9, Iss , Pp 1239-1245 (2018)
Druh dokumentu: article
ISSN: 2211-3797
DOI: 10.1016/j.rinp.2018.01.069
Popis: The magnetic behavior of LaCr2Si2C compound is investigated in this work, using first principle methods, Monte Carlo simulation (MCS) and mean field approximation (MFA). The structural, electronic and magnetic properties are described using ab initio method in the framework of the Generalized Gradient Approximation (GGA), and the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K packages. We have also computed the coupling terms between magnetic atoms which are used in Hamiltonian model. A theoretical study realized by mean field approximation and Monte Carlo Simulation within the Ising model is used to more understand the magnetic properties of this compound. Thereby, our results showed a ferromagnetic ordering of the Cr magnetic moments below the Curie temperature of 30 K (Tc
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