In this paper,we analyzed the physical characteristics of the ternary alloys RE_(2)Rh_(3)Ge(RE=Pr and Sm)using the first principles calculation based on functional density theory integrated in the Wien2k code.The calc...In this paper,we analyzed the physical characteristics of the ternary alloys RE_(2)Rh_(3)Ge(RE=Pr and Sm)using the first principles calculation based on functional density theory integrated in the Wien2k code.The calculated formation energies of Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge are−5.3827 and−5.2782 eV/atom,respectively,showing that these alloys may exist stably.The results of the band structure and density of states indicate that all of the compounds tested are magnetic metals,and their magnetism is mostly related to the contribution of Pr and Sm atoms.The total magnetic moments of Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge are 4.07245 and 11.16161μB/f.u,respectively.Thermodynamic parameters such as heat capacity at constant pressure,entropy,Debye temperature,lattice volume,compressibility coefficients,and Grüneisen parameter alloys were calculated using the Gibbs algorithm and studied in depth over a large temperature range of 0-900 K.The Debye temperature increases with increasing pressure and decreases with decreasing temperature.Moreover,the Debye temperatures calculated at p=0 GPa and T=300 K are equal to be 342 and 322 K for Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge,respectively.The optical characteristics such as the real and imaginary portions of the dielectric function,the absorption coefficient,the energy-loss function,and the refractive index were investigated and discussed in more depth.展开更多
The magnetic properties of inverse ferrite Fe_(3+) Fe_(3+)Co_(2+) O^(2-)_4, Fe^(3+) Fe^(3+)Cu^(2+) O^2_(-4), Fe^(3+) Fe^(3+)Fe^(2+) O^2_(-4),and Fe^(3+) Fe^(3+)Ni^(2+) O^(2-)_4spinels have been studied using Monte Car...The magnetic properties of inverse ferrite Fe_(3+) Fe_(3+)Co_(2+) O^(2-)_4, Fe^(3+) Fe^(3+)Cu^(2+) O^2_(-4), Fe^(3+) Fe^(3+)Fe^(2+) O^2_(-4),and Fe^(3+) Fe^(3+)Ni^(2+) O^(2-)_4spinels have been studied using Monte Carlo simulation. We have also calculated the critical and Curie Weiss temperatures from the thermal magnetizations and inverse of magnetic susceptibilities for each system.Magnetic hysteresis cycles have been found for the four systems. Finally, we found the critical exponents associated with magnetization, magnetic susceptibility, and external magnetic field. Our results of critical and Curie Weiss temperatures are similar to those obtained by experiment results. The critical exponents are similar to those of known 3 D-Ising model.展开更多
The exchange interactions of the nearest-neighbor exchange constant between tetrahedral and octahedral sublattices （JAB（x））, nearest-neighbor exchange constant inside tetrahedral sublattice （JAA（x）） and neares...The exchange interactions of the nearest-neighbor exchange constant between tetrahedral and octahedral sublattices （JAB（x））, nearest-neighbor exchange constant inside tetrahedral sublattice （JAA（x）） and nearest-neighbor exchange constant inside octahedral sublattice （JBB（x）） in cobalt and zinc chromites are calculated using the probability distribution. The Curie–Weiss temperature and the critical temperature are deduced using the mean field and the high temperature series expansion theories in ZnxCo1？xCr2O4. The critical exponent associated with the magnetic susceptibility （γ） is deduced for CoCr2O4.展开更多
The intrinsic ferromagnetism of CoBr2 bulk was investigated using DFT(density functional theory)combined with the full potential linear augmented plane wave method and Monte Carlo simulations.The ground state of CoBr2...The intrinsic ferromagnetism of CoBr2 bulk was investigated using DFT(density functional theory)combined with the full potential linear augmented plane wave method and Monte Carlo simulations.The ground state of CoBr2 exhibits ferromagnetic behavior and a semiconductor character.We used the generalized gradient approximation(GGA)and GGA+U(Hubbard correction)approximations to determinate the magnetic moment.The magnetic moment reached the experimental value and was in good agreement with the other theoretical values.The value obtained was used as an input to a Monte Carlo study to calculate the thermal magnetization and magnetic hysteresis cycles.Ferromagnetic behavior was observed and was found to be due to an positive exchange interaction.These results lead us to believe that this material could be a promising spintronic material.展开更多
Self-consistent ab initio calculations, based on the density functional theory （DFT） and using the full potential linear augmented plane wave （FLAPW） method, are performed to investigate both electronic and magnet...Self-consistent ab initio calculations, based on the density functional theory （DFT） and using the full potential linear augmented plane wave （FLAPW） method, are performed to investigate both electronic and magnetic properties of the MnS layers. Polarized spin and spin-orbit coupling are included in the calculations within the framework of the antiferromagnetic state between two adjacent Mn layers. Magnetic moments considered to lie along axes are computed. Obtained data from ab initio calculations are used as input data for the high temperature series expansion （HTSE） calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the spin-4.39 nearest-neighbour Heisenberg model on centred face cubic （FCC） and lattices is thoroughly analysed by a power series coherent anomaly method （CAM）. The exchange interactions between the magnetic atoms, the N@el temperature, and the critical exponent associated with the magnetic susceptibility are obtained for the MnS layer.展开更多
The magnetic properties of spinel ferrites Cu_（1-x）Zn_xFe_2O_4 are studied using high-temperature series expansions combined with the Padé approximates. The exchange interactions, inter and intra-sublattices J_...The magnetic properties of spinel ferrites Cu_（1-x）Zn_xFe_2O_4 are studied using high-temperature series expansions combined with the Padé approximates. The exchange interactions, inter and intra-sublattices J_（AA）, J_（BB） and J_（AB） are obtained using a probability distribution law. The critical exponent associated with the magnetic susceptibility is obtained.展开更多
The effect of Zn doping on the magnetic properties of CdCr2S4 systems is studied by mean field theory and high-temperature series expansion （HTSE）. The nearest neighbouring and the next-neighbouring super-exchange i...The effect of Zn doping on the magnetic properties of CdCr2S4 systems is studied by mean field theory and high-temperature series expansion （HTSE）. The nearest neighbouring and the next-neighbouring super-exchange interactions Jl（x） and J2（x） are evaluated for the spinel system Zn, Cd1-xCr2S4 in the range 0 〈 x 〈 1. The intra-planar and the inter-planar interactions are deduced. The HTSE combined with the Padd approximant method （PA） is applied to the spinel system ZnxCdl-,Cr2S4. The magnetic phase diagram, i.e. Tc versus dilution x, is obtained. The critical exponents associated with the magnetic susceptibility 7 and the correlation length u are deduced. The obtained theoretical results are in agreement with the experimental data obtained by magnetic measurements.展开更多
The self-consistent ab initio calculations based on the density functional theory approach using the full potential linear augmented plane wave method are performed to investigate both the electronic and magnetic prop...The self-consistent ab initio calculations based on the density functional theory approach using the full potential linear augmented plane wave method are performed to investigate both the electronic and magnetic properties of the NiFe compound. Polarized spin within the framework of the ferromagnetic state between magnetic ions is considered. Also, magnetic moments considered to lie along （001） axes are computed. The Monte Carlo simulation is used to study the magnetic properties of NiFe. The transition temperature To, hysteresis loop, coercive field and remanent magnetization of the NiFe compound are obtained using the Monte Carlo simulation.展开更多
In this work, the magnetic properties of Ising and XY antiferromagnetic thin-films are investigated each as a function of Neel temperature and thickness for layers （n = 2, 3, 4, 5, 6, and bulk （∞） by means of a me...In this work, the magnetic properties of Ising and XY antiferromagnetic thin-films are investigated each as a function of Neel temperature and thickness for layers （n = 2, 3, 4, 5, 6, and bulk （∞） by means of a mean-field and high temperature series expansion （HTSE） combined with Pade approximant calculations. The scaling law of magnetic susceptibility and magnetization is used to determine the critical exponent γ, veff （mean）, ratio of the critical exponents γ/v, and magnetic properties of Ising and XY antiferromagnetic thin-films for different thickness layers n = 2, 3, 4, 5, 6, and bulk （∞）.展开更多
The magnetic properties of （Cox Fe1-x）A （Zn1-x Fe1＋x）B O4 are studied using mean-field theory and the probability distribution law to obtain the saturation magnetization, the coercive field, the critical temperat...The magnetic properties of （Cox Fe1-x）A （Zn1-x Fe1＋x）B O4 are studied using mean-field theory and the probability distribution law to obtain the saturation magnetization, the coercive field, the critical temperature, and the exchange interactions with different values of D （nm） and x. High-temperature series expansions （HTSEs） combined with the Pade approximant are used to calculate the critical temperature of （CoxFe1-x）A（Znl-xFe1＋x）BO4, and the critical exponent associated with magnetic susceptibility is obtained.展开更多
The magnetic properties of spinel GeNi2-2x Co2x O4 systems in the range 0 ≤ x ≤1 are studied by mean field theory and high-temperature series expansions. The nearest neighbouring and the next-neighbouring superexcha...The magnetic properties of spinel GeNi2-2x Co2x O4 systems in the range 0 ≤ x ≤1 are studied by mean field theory and high-temperature series expansions. The nearest neighbouring and the next-neighbouring superexchange interactions J1 （x） and J2（x） are evaluated for these systems in the range 0 ≤ x ≤ 1, by using the first theory. The intra-planar and the inter-planar interactions and the exchange energy are deduced. The second theory is applied in the spinel GeNi2-2xCo2O4 systems, combined with the Padé approximants method, to determine the magnetic phase diagrams （TN versus dilution x） in the range 0 ≤ x ≤1. The obtained theoretical results are in agreement with experimental data obtained by magnetic measurements. The critical exponents associated with the magnetic susceptibility γ and the correlation lengths u are deduced.展开更多
文摘In this paper,we analyzed the physical characteristics of the ternary alloys RE_(2)Rh_(3)Ge(RE=Pr and Sm)using the first principles calculation based on functional density theory integrated in the Wien2k code.The calculated formation energies of Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge are−5.3827 and−5.2782 eV/atom,respectively,showing that these alloys may exist stably.The results of the band structure and density of states indicate that all of the compounds tested are magnetic metals,and their magnetism is mostly related to the contribution of Pr and Sm atoms.The total magnetic moments of Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge are 4.07245 and 11.16161μB/f.u,respectively.Thermodynamic parameters such as heat capacity at constant pressure,entropy,Debye temperature,lattice volume,compressibility coefficients,and Grüneisen parameter alloys were calculated using the Gibbs algorithm and studied in depth over a large temperature range of 0-900 K.The Debye temperature increases with increasing pressure and decreases with decreasing temperature.Moreover,the Debye temperatures calculated at p=0 GPa and T=300 K are equal to be 342 and 322 K for Pr_(2)Rh_(3)Ge and Sm_(2)Rh_(3)Ge,respectively.The optical characteristics such as the real and imaginary portions of the dielectric function,the absorption coefficient,the energy-loss function,and the refractive index were investigated and discussed in more depth.
文摘The magnetic properties of inverse ferrite Fe_(3+) Fe_(3+)Co_(2+) O^(2-)_4, Fe^(3+) Fe^(3+)Cu^(2+) O^2_(-4), Fe^(3+) Fe^(3+)Fe^(2+) O^2_(-4),and Fe^(3+) Fe^(3+)Ni^(2+) O^(2-)_4spinels have been studied using Monte Carlo simulation. We have also calculated the critical and Curie Weiss temperatures from the thermal magnetizations and inverse of magnetic susceptibilities for each system.Magnetic hysteresis cycles have been found for the four systems. Finally, we found the critical exponents associated with magnetization, magnetic susceptibility, and external magnetic field. Our results of critical and Curie Weiss temperatures are similar to those obtained by experiment results. The critical exponents are similar to those of known 3 D-Ising model.
文摘The exchange interactions of the nearest-neighbor exchange constant between tetrahedral and octahedral sublattices （JAB（x））, nearest-neighbor exchange constant inside tetrahedral sublattice （JAA（x）） and nearest-neighbor exchange constant inside octahedral sublattice （JBB（x）） in cobalt and zinc chromites are calculated using the probability distribution. The Curie–Weiss temperature and the critical temperature are deduced using the mean field and the high temperature series expansion theories in ZnxCo1？xCr2O4. The critical exponent associated with the magnetic susceptibility （γ） is deduced for CoCr2O4.
文摘The intrinsic ferromagnetism of CoBr2 bulk was investigated using DFT(density functional theory)combined with the full potential linear augmented plane wave method and Monte Carlo simulations.The ground state of CoBr2 exhibits ferromagnetic behavior and a semiconductor character.We used the generalized gradient approximation(GGA)and GGA+U(Hubbard correction)approximations to determinate the magnetic moment.The magnetic moment reached the experimental value and was in good agreement with the other theoretical values.The value obtained was used as an input to a Monte Carlo study to calculate the thermal magnetization and magnetic hysteresis cycles.Ferromagnetic behavior was observed and was found to be due to an positive exchange interaction.These results lead us to believe that this material could be a promising spintronic material.
文摘Self-consistent ab initio calculations, based on the density functional theory （DFT） and using the full potential linear augmented plane wave （FLAPW） method, are performed to investigate both electronic and magnetic properties of the MnS layers. Polarized spin and spin-orbit coupling are included in the calculations within the framework of the antiferromagnetic state between two adjacent Mn layers. Magnetic moments considered to lie along axes are computed. Obtained data from ab initio calculations are used as input data for the high temperature series expansion （HTSE） calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the spin-4.39 nearest-neighbour Heisenberg model on centred face cubic （FCC） and lattices is thoroughly analysed by a power series coherent anomaly method （CAM）. The exchange interactions between the magnetic atoms, the N@el temperature, and the critical exponent associated with the magnetic susceptibility are obtained for the MnS layer.
文摘The magnetic properties of spinel ferrites Cu_（1-x）Zn_xFe_2O_4 are studied using high-temperature series expansions combined with the Padé approximates. The exchange interactions, inter and intra-sublattices J_（AA）, J_（BB） and J_（AB） are obtained using a probability distribution law. The critical exponent associated with the magnetic susceptibility is obtained.
文摘The effect of Zn doping on the magnetic properties of CdCr2S4 systems is studied by mean field theory and high-temperature series expansion （HTSE）. The nearest neighbouring and the next-neighbouring super-exchange interactions Jl（x） and J2（x） are evaluated for the spinel system Zn, Cd1-xCr2S4 in the range 0 〈 x 〈 1. The intra-planar and the inter-planar interactions are deduced. The HTSE combined with the Padd approximant method （PA） is applied to the spinel system ZnxCdl-,Cr2S4. The magnetic phase diagram, i.e. Tc versus dilution x, is obtained. The critical exponents associated with the magnetic susceptibility 7 and the correlation length u are deduced. The obtained theoretical results are in agreement with the experimental data obtained by magnetic measurements.
文摘The self-consistent ab initio calculations based on the density functional theory approach using the full potential linear augmented plane wave method are performed to investigate both the electronic and magnetic properties of the NiFe compound. Polarized spin within the framework of the ferromagnetic state between magnetic ions is considered. Also, magnetic moments considered to lie along （001） axes are computed. The Monte Carlo simulation is used to study the magnetic properties of NiFe. The transition temperature To, hysteresis loop, coercive field and remanent magnetization of the NiFe compound are obtained using the Monte Carlo simulation.
文摘In this work, the magnetic properties of Ising and XY antiferromagnetic thin-films are investigated each as a function of Neel temperature and thickness for layers （n = 2, 3, 4, 5, 6, and bulk （∞） by means of a mean-field and high temperature series expansion （HTSE） combined with Pade approximant calculations. The scaling law of magnetic susceptibility and magnetization is used to determine the critical exponent γ, veff （mean）, ratio of the critical exponents γ/v, and magnetic properties of Ising and XY antiferromagnetic thin-films for different thickness layers n = 2, 3, 4, 5, 6, and bulk （∞）.
文摘The magnetic properties of （Cox Fe1-x）A （Zn1-x Fe1＋x）B O4 are studied using mean-field theory and the probability distribution law to obtain the saturation magnetization, the coercive field, the critical temperature, and the exchange interactions with different values of D （nm） and x. High-temperature series expansions （HTSEs） combined with the Pade approximant are used to calculate the critical temperature of （CoxFe1-x）A（Znl-xFe1＋x）BO4, and the critical exponent associated with magnetic susceptibility is obtained.
文摘The magnetic properties of spinel GeNi2-2x Co2x O4 systems in the range 0 ≤ x ≤1 are studied by mean field theory and high-temperature series expansions. The nearest neighbouring and the next-neighbouring superexchange interactions J1 （x） and J2（x） are evaluated for these systems in the range 0 ≤ x ≤ 1, by using the first theory. The intra-planar and the inter-planar interactions and the exchange energy are deduced. The second theory is applied in the spinel GeNi2-2xCo2O4 systems, combined with the Padé approximants method, to determine the magnetic phase diagrams （TN versus dilution x） in the range 0 ≤ x ≤1. The obtained theoretical results are in agreement with experimental data obtained by magnetic measurements. The critical exponents associated with the magnetic susceptibility γ and the correlation lengths u are deduced.
