Theoretical study of the magnetic properties of ordered vacancies in 2D hexagonal structures: Graphene, 2D-SiC,and h-BN

The magnetic properties of vacancies in 2D hexagonal structures—graphene and 2D-SiC and h-BN monolayers—have been studied. It has been found that a local magnetic moment exists in all listed systems in the presence of vacancies. However, in 2D hexagonal silicon carbide, the local magnetic moment appears only in the presence of silicon vacancy. In addition, the effect of the distance between vacancies in a monolayer on transitions between the ferromagnetic and antiferromagnetic states has been revealed.     

Structure and magnetism of iron-sulfur clusters in proteins

Iron-sulfur clusters are mixed-valence systems exhibiting both localized and delocalized valence states. We discuss here spin-coupling models for two types of oxidized [3Fe-4S] clusters with localized Fe³⁺ valence states; a Heisenberg Hamiltonian with isotropic antiferromagnetic exchange fits the data well. Reduced [3Fe-4S] clusters, on the other hand, contain a trapped Fe³⁺ site and a delocalized Fe³⁺-Fe²⁺ pair. The pair has spin S₁₂=9/2 (formally ferromagnetic coupling) and is antiferromagnetically coupled to the Fe³⁺ S₃=5/2 spin to yield a system spin S=2. We discuss also recent results for [4Fe-4S] clusters such as [3Fe-4S]→[4Fe-4S] conversions, incorporation of other metals into the iron-sulfur core, and the observation of novel spin states.     

Spin liquid in an almost ferromagnetic Kondo lattice

A theory of stabilization of a spin liquid in a Kondo lattice at temperatures close to the temperature of antiferromagnetic instability has been developed. Kondo exchange scattering of conduction electrons leads to emergence of a state of the spin liquid of the resonating valence bonds (RVB) type at T>T _K. Owing to this stabilization, low-energy processes of Kondo scattering with energies below T _K are frozen so that the “singlet” state of the Kondo lattice is not realized; instead a strongly correlated spin liquid with developed antiferromagnetic fluctuations occurs. A new version of the Feynman diagram technique has been developed to describe interaction between spin fluctuations and resonant valence bonds in a self-consistent manner. Emergence of a strongly anisotropic RVB spin liquid is discussed. Zh. éksp. Teor. Fiz. 112, 729–759 (August 1997)     

Experimental evidence of coupling interaction between charge ordering and spin ordering

In order to experimentally probe into the complicated interaction between charge ordering and spin ordering in manganites,two sets of samples Nd0.5Sr0.5Mn1-xGaxO3(NSMGO) and Nd 0.5Sr0.5Mn1-y CryO3(NSMCO)(0.0 x,y 0.075),have been studied by means of electrical transport,magnetization,electron spin resonance and transmission electron microscopy analysis.By comparing the influence of Cr-doping and Ga-doping in the Nd0.5Sr0.5MnO3(NSMO) system,large difference between the evolution of charge ordering temperature T co in the Cr-doping and the Ga-doping cases is found.In the NSMCO system,the CE-type antiferromagnetic(AFM)/charge ordering(CO) phase disappears with only 2.5 percent Cr doping;but in the NSMGO system,the CE-type AFM/CO phase always exists.This phenomenon indicates that the charge ordering formation is dominated by the spin ordering.As a result,it is experimentally proved that there is strong coupling interaction between charge ordering and spin ordering in NSMO system.     

Energy-level ordering for frustrated spin ladder models

The Lieb—Mattis theorem about ordering of energy levels is generalized to frustrated antiferromagnetic spin-1/2 ladder model with diagonal and four-spin interaction.     

Instability of one-dimensional dangling-bond wires on H-passivated C(001), Si(001), and Ge(001) surfaces

We investigate the instability of one-dimensional dangling-bond (DB) wires fabricated on the H-terminated C(001), Si(001), and Ge(001) surfaces by using density-functional theory calculations. The three DB wires are found to show drastically different couplings between charge, spin, and lattice degrees of freedom, resulting in an insulating ground state. The C DB wire has an antiferromagnetic spin coupling between unpaired DB electrons, caused by strong electron–electron interactions, whereas the Ge DB wire has a strong charge-lattice coupling, yielding a Peierls-like lattice distortion. For the Si DB wire, the antiferromagnetic spin ordering and the Peierls instability are highly competing with each other. The physical origin of such disparate features in the three DB wires can be traced to the different degree of localization of 2p, 3p, and 4p DB orbitals.     

三角形石墨烯量子点阵列的磁电子学特性和磁输运性质

基于密度泛函理论的第一性原理计算方法,研究了三角形石墨烯纳米片用不同连接方式拼接而成的四种一维量子点阵列(1D QDAs)的磁电子学性质和磁输运性质.结合能计算表明所有1D QDAs是非常稳定的.特别是研究发现1D QDAs的电子和磁性质不仅依赖于磁性态,也明显依赖于连接方式,如在无磁态时,不同量子点阵列(QDAs)可为金属或窄带隙半导体.在铁磁态时,不同QDAs能为半金属(half-metal)或带隙不同的双极化磁性半导体.而在反铁磁态时,不同QDAs为带隙不等的半导体.这些结果意味着连接方式对有效调控纳米结构电子和磁性质扮演重要的角色.1D QDAs呈现的半金属或双极化磁性半导体性质对于发展磁器件是非常重要的,而这些性质未曾在本征石墨烯纳米带中出现.同时,我们也研究了一种阵列的磁器件特性,发现其拥有完美的(100%)单或双自旋过滤效应,尤其是呈现超过109%的巨磁阻效应.     

Electronic structure and improper electric polarization of samarium orthoferrite

The band structure and distributions of the electron and spin densities of samarium orthoferrite have been calculated within the framework of the first-principles density functional theory in the LSDA + U approximation taking into account the collinear antiferromagnetic ordering of the magnetic moments of iron and samarium cations. The possibility of inducing a ferroelectric state at temperatures below the antiferromagnetic ordering temperature of the magnetic sublattice formed by samarium cations has been considered using the results of the group-theoretical analysis. In the high-temperature range, the formation of regions with a spontaneous electric polarization is possible in the presence of additional factors that reduce the symmetry of the crystal.     

Calculated optical curve for spin polarized MnO

A spin polarized band structure has been used to calculate the dielectric function of MnO. It appears thatd tod band transitions are at the origin of the absorption edge owing to thepd mixing. Like NiO, the onset excitations are ofpd charge transfer character. Only one metal ion is implied in the transfer process.     

La0.67Ca0.33MnO3薄膜中的各向异性应变与电荷有序

本文采用脉冲激光沉积法在NdGaO3(001)单晶衬底上制备了一系列的La0.67Ca0.33MnO3薄膜,实验主要研究了薄膜的输运性质.La0.67Ca0.33sMnO3块材是铁磁金属基态,而La0.67Ca0.33MnO3/NdGaO3(001)薄膜由于各向异性应变的存在,可以观测到电荷有序绝缘相的出现.薄膜样品表...     

NiO-thickness dependent magnetic anisotropies in Fe/NiO/Au(001) and Fe/NiO/MgO(001) systems

The in-plane magnetic anisotropy of Fe/NiO bilayers was studied quantitatively as a function of NiO thickness using the magneto-optical Kerr effect with a rotating field. For NiO thicker than the ordering transition thickness, the total in-plane fourfold anisotropy of the Fe layer decreases with NiO thickness in Fe/NiO/Au(001), but increases in Fe/NiO/MgO(001). Our result indicates that the exchange coupling in an Fe/NiO bilayer might induce an additional in-plane fourfold anisotropy, and the opposite thickness dependent behaviors may be attributed to the different Ni²⁺ antiferromagnetic spin orientations for NiO films grown on Au(001) and MgO(001) surfaces.     

Interfacial magnetism in stressed semiconductors with antiferromagnetic ordering

Stressed heterojunctions with antiferromagnetic ordering, in which the primary semiconductors have mutually inverted band spectra, are investigated. It is shown that the interface-bound states formed in these heterojunctions are split with respect to spin. As a result, if the Fermi level falls within one of the bands of the interface states, magnetic ordering is induced in the plane of the interface, i.e., the interfacial magnetism phenomenon can be observed. Fiz. Tverd. Tela (St. Petersburg) 39, 1295–1298 (July 1997)     

非球对称势场与轨道有序化:NiO电子结构再研究

用含有非球对称修正的FPLMTO和LDA+UDFT,LDA+USIC研究了NiO的电子结构,发现由于非球对称势场的引入,导致了占据的3d轨道eg分量的轨道有序化.结果表明在这一类复杂的强关联电子中,原子球内非球对称性多极势场对电子结构的影响已经比较明显:除了上述的轨道有序化以外,eg分量的位置下移,宽度明显变窄,呈现局域化的趋势;两种不同LDA+U方法计算得出的电荷转移能隙分别为337eV(DFT)和25eV(SIC).同时发现在NiO中,上、下Hubbard带实际上是由占据的和非占据的3deg轨道构成,3dt2g轨道和O2p轨道的杂化带具有较大的带宽,因而也具有一定的巡游特性.结果表明在NiO中有特征明显的3d电子轨道有序化.通过研究得出结论:在NiO这一类体系的电子结构计算中,势场的非球对称性部分和球间区势场的作用,以及轨道极化等因素都应该恰当地处理 关键词： 关联电子系统 过渡金属氧化物 电子结构     

Electronic structure of p-type La1 ? xM x2+ MnO3 manganites in the ferromagnetic and paramagnetic phases in the LDA + GTB approach

The band structure, spectral intensity, and position of the Fermi level in doped p-type La_{1 − x} M _x/2+MnO₃ manganites (M = Sr, Ca, Ba) is analyzed using the LDA + GBT method for calculating the electronic structure of systems with strong electron correlations, taking into account antiferro-orbital ordering and using the Kugel-Khomskii ideas and real spin S = 2. The results of the ferromagnetic phase reproduce the state of a spin half-metal with 100% spin polarization at T = 0, when the spectrum is of the metal type for a quasiparticle with one spin projection and of the dielectric type for the other. It is found that the valence band becomes approximately three times narrower upon a transition to the paramagnetic phase. For the paramagnetic phase, metal properties are observed because the Fermi level is located in the valence band for any nonzero x. The dielectrization effect at the Curie temperature is possible and must be accompanied by filling of d _x orbitals upon doping. The effect itself is associated with strong electron correlations, and a complex structure of the top of the valence band is due to the Jahn-Teller effect in cubic materials.     

Antiferromagnetic Ising model in scale-free networks

The antiferromagnetic Ising model in uncorrelated scale-free networks has been studied by means of Monte Carlo simulations. These networks are characterized by a connectivity (or degree) distribution P(k) ∼k^-γ. The disorder present in these complex networks frustrates the antiferromagnetic spin ordering, giving rise to a spin-glass (SG) phase at low temperature. The paramagnetic-SG transition temperature T_c has been studied as a function of the parameter γ and the minimum degree present in the networks. T_c is found to increase when the exponent γ is reduced, in line with a larger frustration caused by the presence of nodes with higher degree.     

Ferromagnetic enhancement of CE-type spin ordering in (Pr,Ca)MnO3

We present resonant soft x-ray scattering results from small bandwidth manganites (Pr,Ca)MnO(3), which show that the CE-type spin ordering (SO) at the phase boundary is stabilized only below the canted antiferromagnetic transition temperature and enhanced by ferromagnetism in the macroscopically insulating state (FM-I). Our results reveal the fragility of the CE-type ordering that underpins the colossal magnetoresistance effect in this system, as well as an unexpected cooperative interplay between FM-I and CE-type SO which is in contrast to the competitive interplay between the ferromagnetic metallic state and CE-type ordering.     

Physical manifestations of valence-bond structures in correlated systems

Using the Hubbard model and the corresponding t-J model, we study the properties of correlated states with valence-bond structures. Mixed states with such structures and with antiferromagnetic spin ordering can be constructed by means of local unitary transformations of uncorrelated states. The latter turn out to have lower energy than mean-field antiferromagnetic solutions. Spin correlations for various degrees of doping δ=n−1 are in good agreement with the results of exact calculations for finite systems. In contrast to mean-field solutions, allowance for valence-bond correlations leads to a reasonable value of the critical δ, at which long-range antiferromagnetic order disappears. A calculation of the spectral functions that describe photoemission reveals typical behavior in two bands of effective hole (and electron) excitations, and energy transport in bands as the quasimomentum varies from (0,0) to (π,π), consistent with calculations in finite systems. We construct a homogeneous correlated state of fluctuating valence bonds (the band-model analog of states of fluctuating valence bonds), and demonstrate that its energy is lower than that of valence-bond alternant structures. Zh. éksp. Teor. Fiz. 112, 1409–1429 (October 1997)     

Magnetism of LiMn<Subscript>2</Subscript>O<Subscript>4</Subscript> manganite in structurally ordered and disordered states

The specific features of the crystal structure and the magnetic state of stoichiometric lithium manganite in the structurally ordered Li[Mn₂]O₄ and disordered Li_{1 − δ}Mn_δ[Mn_{2 − δ}Li_δ]O₄ (δ = 1/6) states have been investigated using neutron diffraction, X-ray diffraction, and magnetic methods. The structurally disordered state of the manganite was achieved under irradiation by fast neutrons (E _eff ≥ 1 MeV) with a fluence of 2 × 10²⁰ cm⁻² at a temperature of 340 K. It has been demonstrated that, in the initial sample, the charge ordering of manganese ions of different valences arises at room temperature, which is accompanied by orthorhombic distortions of the cubic spinel structure, and the long-range antiferromagnetic order with the wave vector k = 2π/c(0, 0, 0.44) is observed at low temperatures. It has been established that the structural disordering leads to radical changes in the structural and magnetic states of the LiMn₂O₄ manganite. The charge ordering is destroyed, and the structure retains the cubic symmetry even at a temperature of 5 K. The antiferromagnetic type of ordering transforms into ferrimagnetic ordering with local spin deviations in the octahedral sublattice due to the appearance of intersublattice exchange interactions.     

B与N掺杂对单层石墨纳米带自旋极化输运的影响

通过第一性原理计算研究了具有锯齿状边沿并且具有反铁磁构型的单层石墨纳米带的自旋极化输运.研究发现,在中心散射区同一位置掺入单个B和N原子,尽管对整个体系磁矩的影响完全相同,但对两个自旋分量电流的影响却完全相反.掺B时,自旋向上的电流显著大于自旋向下的电流;而掺N时,自旋向下的电流显著大于自旋向上的电流.这是由于不管掺B还是掺N都将打破自旋简并,使得导带和价带中自旋向上的能级比自旋向下的能级更高.掺B引入空穴,使完全占据的价带变为部分占据,从而自旋向上的能级正好处于费米能级,使得电子透射能力更强、电流更大,而自旋向下的能级则离费米能级较远使电子透射的能力较弱.掺N则引入电子,使得原来全空的导带变为部分占据,从而费米能级穿过导带中自旋向下的能级,使得自旋向下的电子比自旋向上的电子透射能力更强. 关键词： 自旋极化输运 单层石墨纳米带 第一性原理 非平衡格林函数     

A muon spin relaxation study of the magnetic ordering of (NH4)2FeCl5·H2O

We report muon spin relaxation (μSR) spectra from the antiferromagnetic salt (NH₄)₂FeCl₅· H₂O at various temperatures in the region of magnetic ordering (≈ 7 K). The μSR response includes an oscillatory time dependence of the forward-backward asymmetry over a small (≈ 0.4 K) but well-defined temperature interval. Analysis shows this to be consistent with the existence of two ordering temperatures. This confirms that a two-staged ordering is responsible for the two close-lying heat capacity cusps for this compound. It is further suggested that the two Fe spin systems associated with each of the ordering temperatures are closely intermingled rather than well separated in, for example, different domains. This revised version was published online in August 2006 with corrections to the Cover Date.