Study of the magnetic properties of LiMn1.5Ni0.5O4 spinel: Ab initio calculation and Monte Carlo simulation

• Published in: Journal of crystal growth Vol. 584; p. 126552
• Main Authors: El Maazouzi, A., Masrour, R., Jabar, A.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15.04.2022; Elsevier BV
• Subjects: A1. Ab initio calculations; A1. Density functional theory; A1. FLAPW; A1. Hubbard correction; A1. Monte Carlo simulations; B2. LiMn1.5Ni0.5O4; Density functional theory; Integrals; Ising model; Lithium; Magnetic properties; Manganese; Nickel; Plane waves; A1. Ab initio calculations; A1. Hubbard correction; A1. FLAPW; B2. LiMn1.5Ni0.5O4; A1. Density functional theory; A1. Monte Carlo simulations
• ISSN: 0022-0248; 1873-5002
• DOI: 10.1016/j.jcrysgro.2022.126552

•Ab initio and Monte Carlo calculations were used to study the magnetic properties of LiMn1.5Ni0.5O4.•Ab initio calculations were use to calcyulte the exchange integrals between the Mn-Mn, Mn-Ni and Ni-Ni atoms in LiMn1.5Ni0.5O4.•Total magnetization of this system was calculated for several magnetic field and U values. T.•Transition temperature increases with increasing the values of U. In the present work, the Ab initio calculations, based on Density Functional Theory with the Hubbard correction U (DFT + U) approach and Full potential Linear Augmented Plane Wave (FLAPW) method are used to calculate the exchange integrals for Lithium-Nickel-Manganese Oxide LiMn1.5Ni0.5O4. The exchange integrals values JMn-Mn, JNi-Ni and JMn-Ni are obtained by substituting the totalenergiesof different magneticground states configurationinto theIsing model. Those values are used as input for Monte Carlo simulations to study the magnetization as a function of temperature and external magnetic field for several values of U.