The first-principles density functional calculation is used to investigate the electronic structures and magnetic properties of Mn-doped and N-co-doped ZnO nanofilms.The band structure calculation shows that the band ...The first-principles density functional calculation is used to investigate the electronic structures and magnetic properties of Mn-doped and N-co-doped ZnO nanofilms.The band structure calculation shows that the band gaps of ZnO films with 2,4,and 6 layers are larger than the band gap of the bulk with wurtzite structure and decrease with the increase of film thickness.However,the four-layer ZnO nanofilms exhibit ferromagnetic phases for Mn concentrations less than 24% and 12% for Mn-doping performed in the whole layers and two layers of the film respectively,while they exhibit spin glass phases for higher Mn concentrations.It is also found,on the one hand,that the spin glass phase turns into the ferromagnetic one,with the substitution of nitrogen atoms for oxygen atoms,for nitrogen concentrations higher than 16% and 5% for Mn-doping performed in the whole layers and two layers of the film respectively.On the other hand,the spin-glass state is more stable for ZnO bulk containing 5% of Mn impurities,while the ferromagnetic phase is stable by introducing the p-type carriers into the bulk system.Moreover,it is shown that using the effective field theory for ferromagnetic system,the Curie temperature is close to the room temperature for the undamped Ruderman-Kittel-Kasuya-Yoshida（RKKY） interaction.展开更多
Electronic structure and magnetic properties of wurtzite ZnO semiconductor doped with rare earth （RE=La, Ce, Pr, Pm, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb） atoms were studied using spin-polarized density functio...Electronic structure and magnetic properties of wurtzite ZnO semiconductor doped with rare earth （RE=La, Ce, Pr, Pm, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb） atoms were studied using spin-polarized density functional theory based on the full-potential linear augmented plane wave （FP-LAPW） method as implemented in the Wien2k code. In this approach the generalized gradient approximation （GGA） was used for the exchange-correlation （XC） potential. Our results showed that the substitution of RE ions in ZnO induced spins polarized localized states in the band gap. Moreover, the studied DMSs compounds retained half metallicity at dopant concentration x=0.625%for most of the studied elements, with 100%spin polarization at the Fermi level （EF）. The total magnetic moments of these compounds existed due to RE 4f states present at EF, while small induced magnetic moments existed on other non-magnetic atoms as well. Finally, the energy difference between far and near configurations was investigated. It was found that the room temperature ferromagnetism was possible for RE-doped ZnO at near configuration. Since the RE-RE separation was long enough （far configuration） for magnetic coupling, the system became paramagnetic or antiferromagnetic ground state.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
According to first-principles density functional calculations, we have investigated the magnetic properties of Mn- doped GaN with defects, Ga1-x-yVGxMny N1-z-tVNzOt with Mn substituted at Ga sites, nitrogen vacancies ...According to first-principles density functional calculations, we have investigated the magnetic properties of Mn- doped GaN with defects, Ga1-x-yVGxMny N1-z-tVNzOt with Mn substituted at Ga sites, nitrogen vacancies VN, gallium vacancies VG and oxygen substituted at nitrogen sites. The magnetic interaction in Mn-doped GaN favours the ferromagnetic coupling via the double exchange mechanism. The ground state is found to be well described by a model based on a Mn3＋-d5 in a high spin state coupled via a double exchange to a partially delocalized hole accommodated in the 2p states of neighbouring nitrogen ions. The effect of defects on ferromagnetic coupling is investigated. It is found that in the presence of donor defects, such as oxygen substituted at nitrogen sites, nitrogen vacancy antiferromagnetic interactions appear, while in the case of Ga vacancies, the interactions remain ferromagnetic; in the case of acceptor defects like Mg and Zn codoping, ferromagnetism is stabilized. The formation energies of these defects are computed. Furthermore, the half-metallic behaviours appear in some studied compounds.展开更多
Using mean-field theory, we have studied the effect of quantum transverse anisotropies with RKKY interaction on the multi-layer transition and magnetic properties of the spin-1 Blume-Capel model of a system formed by ...Using mean-field theory, we have studied the effect of quantum transverse anisotropies with RKKY interaction on the multi-layer transition and magnetic properties of the spin-1 Blume-Capel model of a system formed by two magnetic multi-layer materials, of different thicknesses, separated by a non-magnetic spacer of thickness M. It is found that the multilayer magnetic order-disorder transition temperature depends strongly on the value of the transverse anisotropy. The multilayer transition temperature decreases when increasing the transverse anisotropy. Furthermore, there exists a critical quantum transverse anisotropy △xL beyond which the separate transitions occur in the two magnetic layers. The critical transverse anisotropy AxL decreases （increases） on increasing the non-magnetic spacer of thickness M （on increasing the crystal field）, and AxL undergoes oscillations as a function of the Fermi level.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
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 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
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
文摘The first-principles density functional calculation is used to investigate the electronic structures and magnetic properties of Mn-doped and N-co-doped ZnO nanofilms.The band structure calculation shows that the band gaps of ZnO films with 2,4,and 6 layers are larger than the band gap of the bulk with wurtzite structure and decrease with the increase of film thickness.However,the four-layer ZnO nanofilms exhibit ferromagnetic phases for Mn concentrations less than 24% and 12% for Mn-doping performed in the whole layers and two layers of the film respectively,while they exhibit spin glass phases for higher Mn concentrations.It is also found,on the one hand,that the spin glass phase turns into the ferromagnetic one,with the substitution of nitrogen atoms for oxygen atoms,for nitrogen concentrations higher than 16% and 5% for Mn-doping performed in the whole layers and two layers of the film respectively.On the other hand,the spin-glass state is more stable for ZnO bulk containing 5% of Mn impurities,while the ferromagnetic phase is stable by introducing the p-type carriers into the bulk system.Moreover,it is shown that using the effective field theory for ferromagnetic system,the Curie temperature is close to the room temperature for the undamped Ruderman-Kittel-Kasuya-Yoshida（RKKY） interaction.
文摘Electronic structure and magnetic properties of wurtzite ZnO semiconductor doped with rare earth （RE=La, Ce, Pr, Pm, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb） atoms were studied using spin-polarized density functional theory based on the full-potential linear augmented plane wave （FP-LAPW） method as implemented in the Wien2k code. In this approach the generalized gradient approximation （GGA） was used for the exchange-correlation （XC） potential. Our results showed that the substitution of RE ions in ZnO induced spins polarized localized states in the band gap. Moreover, the studied DMSs compounds retained half metallicity at dopant concentration x=0.625%for most of the studied elements, with 100%spin polarization at the Fermi level （EF）. The total magnetic moments of these compounds existed due to RE 4f states present at EF, while small induced magnetic moments existed on other non-magnetic atoms as well. Finally, the energy difference between far and near configurations was investigated. It was found that the room temperature ferromagnetism was possible for RE-doped ZnO at near configuration. Since the RE-RE separation was long enough （far configuration） for magnetic coupling, the system became paramagnetic or antiferromagnetic ground state.
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According to first-principles density functional calculations, we have investigated the magnetic properties of Mn- doped GaN with defects, Ga1-x-yVGxMny N1-z-tVNzOt with Mn substituted at Ga sites, nitrogen vacancies VN, gallium vacancies VG and oxygen substituted at nitrogen sites. The magnetic interaction in Mn-doped GaN favours the ferromagnetic coupling via the double exchange mechanism. The ground state is found to be well described by a model based on a Mn3＋-d5 in a high spin state coupled via a double exchange to a partially delocalized hole accommodated in the 2p states of neighbouring nitrogen ions. The effect of defects on ferromagnetic coupling is investigated. It is found that in the presence of donor defects, such as oxygen substituted at nitrogen sites, nitrogen vacancy antiferromagnetic interactions appear, while in the case of Ga vacancies, the interactions remain ferromagnetic; in the case of acceptor defects like Mg and Zn codoping, ferromagnetism is stabilized. The formation energies of these defects are computed. Furthermore, the half-metallic behaviours appear in some studied compounds.
文摘Using mean-field theory, we have studied the effect of quantum transverse anisotropies with RKKY interaction on the multi-layer transition and magnetic properties of the spin-1 Blume-Capel model of a system formed by two magnetic multi-layer materials, of different thicknesses, separated by a non-magnetic spacer of thickness M. It is found that the multilayer magnetic order-disorder transition temperature depends strongly on the value of the transverse anisotropy. The multilayer transition temperature decreases when increasing the transverse anisotropy. Furthermore, there exists a critical quantum transverse anisotropy △xL beyond which the separate transitions occur in the two magnetic layers. The critical transverse anisotropy AxL decreases （increases） on increasing the non-magnetic spacer of thickness M （on increasing the crystal field）, and AxL undergoes oscillations as a function of the Fermi level.
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 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.
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.
