DMRG Studies on Properties of Undoped and Doped Molecule-Based Ferromagnetic Chain

By using density matrix renormalization group (DMRG) method a model for organic molecule-based ferromagnetic chain is proposed. It is found that the ground states of undoped and doped systems both exhibit ferrimagnetic ordering. The e-e repulsion plays an important role in the stability of the ferromagnetic state either in doped system or undoped system. For the undoped system, each unit cell contains half of the total spins, which is consistent with Lieb‘s theorem. It is convinced that when the system is doped with one electron, a charge density wave is excited, which decreases the amplitude of spin density wave, therefore acting against the stability of ferromagnetic state.     

DMRG Studies on Properties of Undoped and Doped Molecule-Based Ferromagnetic Chain

By using density matrix renormalization group （DMRG） method a model for organic molecule-based ferromagnetic chain is proposed. It is found that the ground states of Undoped and doped systems both exhibit ferrimagnetic ordering. The e-e repulsion plays an important role in the stability of the ferromagnetic state either in doped system or undoped system. For the undoped system, each unit cell coatains half of the total spins, which is consistent with Lieb＇s theorem. It is convinced that when the system is doped with one electron, a charge density wave is excited, which decreases the amplitude of spin density wave,therefore acting against the stability of ferromagnetic state.     

Magnetic properties of nitrogen doped ZnO

Using the first principle method based on density functional theory,this paper studies the electronic structure and the ferromagnetic stability in N-doped ZnO.The calculated results based on local density approximation(LDA) and LDA+U method show that ferromagnetism coupling between N atoms is more energetically favourable for eight geometrically distinct configurations.The dominant ferromagnetic interaction is due to the hybridization between O 2p and N 2p.The origin of the ferromagnetic state in N doped ZnO is discussed by analysing coupling between N 2p levels.We also analyse N dopant concentration and lattice strain effect on ferromagnetism.     

Kondo and Coulomb Interaction Effects in Spin-Polarized Transport through Double Quantum Dots

By means of the slave-boson mean-field approximation, we theoretically investigate the Kondo and Coulomb interaction effects in spin-polarized transport through two coupled quantum dots coupled to two ferromagnetic leads by the Anderson Hamiltonian. The density of states is calculated in the Kondo regime for the effect of the interdot Coulomb repulsion with both parallel and antiparallel lead-polarization alignments. Our results reveal that the interdot Coulomb interaction between quantum dots greatly influence the density of states of the dots.     

Specific Heat and Charge Density of Quasi-One-Dimensional Interchain Coupling Organic Ferromagnets

On the basis of a generalized SSH model, an organic polymer ferromagnet theory is proposed at the finite temperature in the self-consistent mean field approximation, and the specific heat and charge density of the quasione-dimensional interehain coupling organic ferromagnets are presented. We find that an obvious feature is to present itself the round peak for the specific heat with the temperature. This indicates unambiguously the presence of the phase transition in the system. The transition temperature plays down with increasing of the interchain coupling t2 or decreasing of the electron repulsion u. The curves of charge density with the temperature debase monotonously. This result illustrates that the higher the temperature is, the more electrons are excited.     

Charge disproportionation induced exchange bias in La0.5Ca0.5FeO3-δ

We observed an exchange bias effect in La0.5Ca0.5FeO3 perovskite compound.The exchange bias is associated with the charge disproportionation transition from Fe4+ions to Fe3+and Fe5+ions below 175 K.The competition between the ferromagnetic interaction of Fe3+and Fe5+ions and the antiferromagnetic one of Fe3+and Fe3+ions results in a unidirectional anisotropy in the cluster-glass system.An antiferromagnetically interfacial exchange coupling constant Ji1.95 meV at the cluster-glass region was yielded by fitting the cooling field-dependence of the exchange bias field.     

The Edge Magnetization and Strip Phase of Graphene Quantum Dots with Long-Range Coulomb Interaction

We investigate the magnetism and optical absorption properties of charge neutral hexagonal graphene quantum dots （GODs） terminated with zigzag edges by using a tight-binding Hubbard type model for the 7r electrons. Within the Hartree Fock approximation and taking into account the long-range Coulomb interaction, our cal- culation yields a ferromagnetic ground state with magnetic moments localized on the edges for GODs, and also gives an antiferromagnetism state with the energy very c/ose to the ferromagnetism ground state. We find that both the ferromagnetic and the antiferrornagnetic states have stripe patterned charge density distributions as a result of the long-range Coulomb interaction. The optical conductivity for GQDs has an energy gap in the low frequency regime in contrast to the bulk neutral graphene sheet where a universal constant is approached.     

Coupling of Magnetization and Structural Distortions in Multiferroic BiFeO3： an Ab Initio Density Functional Theory Study

The coupling between magnetism and structural distortions in BiFeO3 （BFO） is investigated using density functional theory by considering the spin-orbit effect. Computational results show that the resulting magnetization M is rotated by reversal of sense of rotation of the oxygen octahedra in the double cell. The resulting magnetization is determined by the antiferrodistortive （AFD） distortions and ferroelectric （FE） displacements. This work clarifies the previous view that magnetism is only coupled with, and determined by, FE displacements. The excellent ferroelectricity is attributed significantly to the anomaly of Born effective charge of Bi, which is caused by the stereochemically active long pair of Bi 6s.     

Pressure induced magnetic and semiconductor–metal phase transitions in Cr_2MoO_6

We investigate magnetic ordering and electronic structures of Cr_2MoO_6under hydrostatic pressure. To overcome the band gap problem, the modified Becke and Johnson exchange potential is used to investigate the electronic structures of Cr_2MoO_6. The insulating nature at the experimental crystal structure is produced, with a band gap of 1.04 eV, and the magnetic moment of the Cr atom is 2.50 μB, compared to an experimental value of about 2.47 μB. The calculated results show that an antiferromagnetic inter-bilayer coupling–ferromagnetic intra-bilayer coupling to a ferromagnetic inter-bilayer coupling–antiferromagnetic intra-bilayer coupling phase transition is produced with the pressure increasing. The magnetic phase transition is simultaneously accompanied by a semiconductor–metal phase transition. The magnetic phase transition can be explained by the Mo–O hybridization strength, and ferromagnetic coupling between two Cr atoms can be understood by empty Mo-d bands perturbing the nearest O-p orbital.     

Charge and spin-dependent thermal efficiency of polythiophene molecular junction in presence of dephasing

The charge and spin-dependent thermoelectric properties of different lengths of polythiophene in a molecular junction are investigated using the B ¨uttiker probe method within Green function formalism in linear response regime. The coupling of the molecular chain to three-dimensional ferromagnetic electrodes is described by a tight-binding model for both parallel and antiparallel spin configurations. The decrease of height of transmission probability peaks and thermoelectric coefficients are observed in the presence of the B ¨uttiker probes. The reduction is more intensive in the strong dephased chains.Results show that the spin magnetothermopower is bigger than the charge magnetothermopower due to the larger difference between the spin thermopowers with respect to the charge ones. In addition, we observed that the kind of carriers participating in the thermoelectric transport depends on the number of the thiophene rings.     

Extended Holstein polaron model for charge transfer in dry DNA

The variational method is applied to the study of charge transfer in dry DNA by using an extended Holstein small polaron model in two cases: the site-dependent finite-chain discrete case and the site-independent continuous one. The treatments in the two cases are proven to be consistent in theory and calculation. Discrete and continuous treatments of Holstein model both can yield a nonlinear equation to describe the charge migration in an actual long-range DNA chain. Our theoretical results of binding energy E_b, probability amplitude of charge carrier \phi and the relation between energy and charge--lattice coupling strength are in accordance with the available experimental results and recent theoretical calculations.     

Ground-State and Thermal Entanglement in Three-Spin Heisenberg-XXZ Chain with Three-Spin Interaction

The entanglement properties of a three-spin X X Z Heisenberg chain with three-spin interaction are studied by means of concurrence of pairwise entanglement. We show that ground-state pairwise entanglement, pairwise thermal entanglement, or quantum phase transition is not present in antiferromagnetic spin chain. For the ferromagnetic case, quantum phase transition takes place at △ = 1 for anisotropic interaction and at some values of three-spin coupling strength, and pairwise thermal entanglement increases when the value of J/T increases and with anisotropic interaction and three-spin interaction decrease. In addition, we find that increasing the anisotropic interaction and the three-spin interaction will decrease critical temperature.     

Entropy evolution properties in a system of two entangled atoms interacting with light field

In this paper, we use the field entropy as a measurement of the degree of entanglement between the light field and the atoms of the system which is composed of two dipole—dipole interacting two-level atoms initially in an entangled state interacting with the single mode coherent field in a Kerr medium. The influence of the coupling constant of dipole—dipole interaction between atoms and the coupling strength of the Kerr medium with the light field and the intensity of the light field on the field entropy are discussed by numerical calculations. It is shown that when the coupling strength of the Kerr medium with the light field is large enough, and the light field is strong, the degree of entanglement between the atoms with the light field becomes weaker. The degree of entanglement only changes slightly with the change of the coupling constant of dipole—dipole interaction between atoms.     

Coupling interaction between a single emitter and the propagating surface plasmon polaritons in a graphene microribbon waveguide

The coupling interaction between an individual optical emitter and the propagating surface plasmon polaritons in a graphene microribbon （GMR） waveguide is investigated by numerical calculations, where the emitter is situated above the GMR or in the same plane of the GMR, The results reveal a multimode coupling mechanism for the strong interaction between the emitter and the propagating plasmonic waves in graphene. When the emitter is situated in the same plane of the GMR, the decay rate from the emitter to the surface plasmon polaritons increases more than 10 times compared with that in the case with the emitter above the GMR.     

Theoretical study of mutual control mechanism between magnetization and polarization in multiferroic materials

The mutual control mechanism between magnetization and polarization in multiferroic materials is studied. The system contains a ferromagnetic sublattice and a ferroelectric sublattice. To describe the magneto–electric coupling, we propose a linear coupling Hamiltonian between ferromagnetism and ferroelectricity without microscopic derivation. This coupling enables one to retrieve the hysteresis loops measured experimentally. The thermodynamic properties of the system are calculated, such as the temperature dependences of the magnetization, polarization, internal energy and free energy.The ferromagnetic and ferroelectric hysteresis loops driven by either a magnetic or an electric field are calculated, and the magnetic spin and pseudo-spin are always flipped synchronously under the external magnetic and electric field. Our theoretical results are in agreement with the experiments.     

Effect of oxygen vacancy defect on the magnetic properties of Co-doped ZnO

The influence of oxygen vacancy on the magnetism of Co-doped ZnO has been investigated by the first-principles calculations.It is suggested that oxygen vacancy and its location play crucial roles on the magnetic properties of Co-doped ZnO.The exchange coupling mechanism should account for the magnetism in Co-doped ZnO with oxygen vacancy and the oxygen vacancy is likely to be close to the Co atom.The oxygen vacancy (doping electrons) might be available for carrier mediation but is localized with a certain length and can strengthen the ferromagnetic exchange interaction between Co atoms.     

Electronic and Magnetic Properties of the p-NPNN

In this paper, we study the electronic band structure and the ferromagnetic properties of the organic radical p-NPNN by employing density-functional theory with generalized gradient approximation (GGA ) and local-spin density approximation (LSDA). The density of states, the total energy, and the spin magnetic moment are calculated. The calculations reveal that the δ-phase of p-NPNN has a stable ferromagnetic ground state. It is found that an unpaired electron in this compound is localized in a single occupied molecular orbital (SOMO) constituted primarily of π^* (NO) orbitals, and the main contribution of the spin magnetic moment comes from the π^* (NO) orbitals. By comparison, we find that the GGA is more suitable to describe free radical systems than LSDA.     

Induced modification of the geometric phase of a qubit coupled to an XY spin chain by Dzyaloshinsky-Moriya interaction

We consider a qubit symmetrically and transversely coupled to an XY spin chain with Dzyaloshinsky-Moriya(DM) interaction in the presence of a transverse magnetic field.An analytical expression for the geometric phase of the qubit is obtained in the weak coupling limit.We find that the modification of the geometrical phase induced by the spin chain environment is greatly enhanced by DM interaction in the weak coupling limit around the quantum phase transition point of the spin chain.     

Swap of Information between Two-End States in an Open Ferromagnetic Spin Chaint

The bidirectional transfer of information can be realized in an open Heisenberg ferromagnetic spin chain. The information is encoded in the probability distributions of the states at two end spins. The relative entropy is used to evaluate the effective transmission of the probability. The evolution of the relative entropy shows a periodical behavior. The period is increased with increasing the length of the chain and the magnetic field while it decreases with increasing the coupling strength.     

Studies on Electronic Structure and Magnetic Properties of an Organic Magnet with Metallic Mn^2＋ and Cu^2＋ Ions

The electronic structure and the magnetic properties of the non-pure organic ferromagnetic compound MnCu(pbaOH)(H2O)3 with pbaOH=2-hydroxy-1, 3-propylenebis (oxamato) are studied by using the density-functional theory with local-spin-density approximation. The density of states, total energy, and the spin magnetic moment are calculated. The calculations reveal that the compound MnCu(pbaOH)(H2O)3 has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is 2.208 μa, and the spin magnetic moment is mainly from Mn ionand Cu ion. An antiferromagnetic order is expected and the antiferromagnetic exchange interaction of d-electrons of Cu and Mn passes through the antiferromagnetic interaction between the adjacent O, 0, and N atoms along the path linking the atoms Cu and Mn.