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• YFeO 3 have been studied with GGA and GGA+U reveal a semi-conductor and an Antiferromagnetic type-G behavior. • Magnetic anisotropy results for both approximations show that easy axis magnetization for YFeO 3 is along the c-axis. • Evaluation of the electric polarization and the magnetic transition temperature of the orthorhombic YFeO 3 has done. In this study, we have thoroughly investigated the electronic, magnetic, and electrical properties of yttrium orthoferrite using density functional theory (DFT) within the generalized gradient approximation (GGA) and the (GGA + U) approach, which incorporates the Hubbard term (U). Both approximations consistently reveal a semiconductor behavior and an antiferromagnetic behavior of type-G between the iron (Fe) ions. To delve deeper into the magnetic interactions within YFeO 3 , we have proposed a physical model. This model allows us to calculate the magnetic exchange coupling and magnetic anisotropy parameters through DFT calculations. Additionally, we have conducted computations to determine the electric polarization. Our results have shown that the electric polarization in YFeO 3 is exclusively derived from electronic polarization. We have also explored the relationship between the direction of electric polarization and the easy-axis magnetization. In our investigation, we found that both the electric polarization and easy-axis magnetization align along the c-axis in both approximations. Furthermore, we have examined the influence of the Hubbard term on the direction of polarization. To assess the magnetic temperature transition, we employed Monte Carlo simulations using the Ising model. The critical temperature, denoted as T N , obtained with the GGA approximation is found to be 726.66 K. Remarkably, this value closely matches the experimental critical temperature when compared to the critical temperature obtained with the GGA + U approximation. [ABSTRACT FROM AUTHOR]

In this study, a bilayer Kagome lattice with RKKY interaction is described using a ferrimagnetic mixed spin-3/2 and spin-2 Ising model. Interesting compensation temperature and hysteresis loops of the system generated by various physical parameters, such as the crystal fields of sublattices (D a , D b), the interlayer exchange coupling (J R) and the intralayer exchange coupling (J b) are explored using Monte Carlo simulation. The results demonstrate that the compensation temperature (T comp), weaker D a and J b , and stronger D b , are favourable for the emergence of the compensation temperatures. Besides, under certain physical parameters, the system may exhibit triple-loop hysteresis behavior and multiple magnetization plateaus. • A ferrimagnetic mixed-spin (3/2, 2) Ising model on the bilayer Kagome lattice with RKKY interaction was proposed. • The effects of the crystal field, exchange coupling and non-magnetic layer were studied. • Magnetization, partial magnetization, and susceptibility were discussed. • Phase diagrams of the critical and compensation temperatures were obtained. • Interesting multi-loop hysteresis characteristics and magnetization plateaus were found. [ABSTRACT FROM AUTHOR]

The magnetic properties of the mixed spin-1 and spin-5/2 Ising ferrimagnetic model on a hexagonal lattice have been studied using the Monte Carlo simulations. The hexagonal lattice study is formed by alternate layers of spins σ = 1 and S = 5 ∕ 2 . The thermal variations of the magnetizations are given. The magnetic hysteresis cycles are established for different values of exchange interactions, crystal-field and temperatures. The magnetic coercive field is deduced. [ABSTRACT FROM AUTHOR]

The magnetic properties of ferrimagnetic spin-2 and 3/2 Ising-typed thin films are studied by Monte Carlo simulation. The critical temperature is obtained for different values of thickness of the thin film and for different exchange interactions. The total magnetization has been determined for different values of exchange interactions in surface and in bulk and different temperatures. The magnetic hysteresis cycle is obtained for different values of exchange interactions ferro and antiferromagnetic in the surface and in the bulk and for different values of temperatures for a fixed size of the film thickness. The coercive field increase with increasing the film thickness. [ABSTRACT FROM AUTHOR]

• The mixed spin Ising model is generally used as a modeling tool to study ferrimagnetism. • Monte Carlo simulation to study the critical and the compensation behaviors of a cubic lattice considering a mixed spin- 3/2 and spin-1 Ising ferrimagnetic model. • The presence of crystal and external magnetic fields is not sufficient to generate the compensation phenomenon in a mixed spins. In this study, we perform Monte Carlo simulations to study the magnetic properties of a mixed Ising model on a cubic lattice where spins S i A = 1 and σ J B = 3/2 are located in sublattice A and B, respectively. The proposed Hamiltonian includes coupling to nearest-neighbors interactions, next-nearest-neighbors interactions, crystal fields D S and D σ and external magnetic field h. We perform exact ground-state calculations for our model. The obtained results show the behavior of the critical temperature with the presence of the compensation temperatures under a certain range of parameters. Particularly, we found that the existence of compensation temperatures depends on the strength of the coupling to the next nearest neighbors between the S i A spins and between the σ J B spins, and it appears in a certain range of values of the external magnetic and crystal field of different spins. [ABSTRACT FROM AUTHOR]

• A ferrimagnetic double-layer core–shell Ising graphene nanoisland was studied in an oscillating magnetic field. • The dynamic order parameter, the susceptibility and the internal energy were discussed by Monte Carlo simulation. • The phase diagrams as well as the multiple-loop hysteresis behaviors were exhibited. • The behaviors of the coercivity and remanence under the influence of various parameters were investigated. By using Monte Carlo simulations, we discuss the dynamic magnetic properties of a double-layer core–shell graphene nanoisland with mixed-spin (2, 5/2) configuration in an oscillating magnetic field. We investigate the influence of exchange couplings, oscillating magnetic field, and temperature on the dynamic magnetic and thermodynamic properties of the system. We obtain the various characteristic curves of the dynamic order parameter, susceptibility, and internal energy as well as hysteresis loops. To better understand the impact of these physical parameters on the phase transition of the system, the phase diagrams are depicted. It should be noticed that the system can exhibit multiple-loop hysteresis behaviors under certain conditions. Besides, we plot the coercivity and remanence of the system under the influence of various parameters. [ABSTRACT FROM AUTHOR]

In this paper, we have studied the structural, electronic, magnetic, elastic and thermodynamic properties of the cubic perovskite system C r 4 N using the first-principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). Our results show that the C r 4 N is more stable in a ferrimagnetic configuration (FIM) and in a ferromagnetic arrangement (FM), C r 4 N is nonmagnetic compound (NM). Density of States (DOS) and band structure calculations show a metallic behavior of C r 4 N. The calculated elastic constants satisfy the Born mechanical stability criterion. Based on the calculated data of Poisson's ratio, C r 4 N have ionic bonding. According to the B/G values, the compound under investigation is found to be brittle nature in FIM configuration and ductile nature in FM and NM configurations. The exchange interactions of C r 4 N , were calculated to obtain the critical temperature (T C) from Monte Carlo calculations. The obtained value of T C (295 K) is in good agreement with other theoretical works. • C r 4 N has a metallic behavior. • The calculated specific heat C v of C r 4 N exhibits Dulong–Petit at high temperature. • The Poisson's ratio shows that C r 4 N have ionic bonding. [ABSTRACT FROM AUTHOR]

• We study the magnetic and hysteretic properties of Graphene-Based Janus Materials using Monte Carlo calculations and mean field theory. • We show the effects of the number and the positions of dopants on thermodynamic quantities. • We give the conditions for the occurrence of compensation temperature. • We describe the influence of the system's parameters on the hysteresis curves. Based on our works [1–4] , we report the magnetic and hysteretic properties of graphene-based Janus materials namely, pure and doped zigzag graphone nanoribbons, hexagonal core/shell graphene-like nanoribbon, and graphyne core/shell nanoparticle, within the framework of both Monte Carlo calculations and mean field theory. We have reported the effects of the Hamiltonian parameters on the magnetic and the thermodynamic quantities of the systems. The total magnetization, the susceptibility, the specific heat, and the hysteresis curves, as well as the critical temperature and the compensation behavior, that is of crucial importance for technological applications such as thermo-optical recording, are studied. A number of characteristic behaviors are found, such as the existence of two new and non-classified magnetization profiles in addition to the Q -, P -, and N -types of compensation behavior and the occurrence of square, single, and triple hysteresis loops which exhibit different step effects and various shapes. [ABSTRACT FROM AUTHOR]