Strong charge carrier effect on the magnetic coupling of La-doped CaMnO3

The exchange interactions in polycrystalline samples of Ca_1−xLa_xMnO₃ (0.00x0.05) are studied by means of Raman scattering and electron paramagnetic resonance. Dramatic reductions in the spin-phonon interactions and magnetic correlations are observed for La doping levels as small as 2–3%. These results show that the charge carriers play an important role in the overall exchange coupling in the electron-doped manganites, even at very low doping levels.     

Exact SO(5) symmetry in the spin-3/2 fermionic system

The spin-3/2 fermion models with contact interactions have a generic SO5 symmetry without any fine-tuning of parameters. Its physical consequences are discussed in both the continuum and lattice models. A Monte Carlo algorithm free of the sign problem at any doping and lattice topology is designed when the singlet and quintet interactions satisfy U0< or = U2< or = -3/5 U0 (U0< or = 0), thus making it possible to study different competing orders with high numerical accuracy. This model can be accurately realized in ultracold atomic systems.     

Electronic Structure and Magnetic Properties of Cr-Doped AlN

To understand the electronic and magnetic properties, we have studied Cr-doped zinc-blende AlN system in detail by applying a first-principle plane wave pseudopotential method based on the density functional theory within the local spin density approximation. The analyses of the band structures, density of states, exchange interactions, and magnetic moments show that Al1-xCrxN alloys may exhibit a half-metallic ferromagnetism character, that Cr in the diluted doping limit forms near-midgap deep levels, and that the total magnetization of the cell is 3μB per Cr atom, which does not change with Cr concentration. Moreover, we have succeeded in predicting that Al1-xCrzN alloys in x = 0.0625 has a very high Curie temperature, and lind that ferromagnetic exchange interaction between magnetic dopants is short-ranged.     

Crystal-field splitting and single-ion exchange of Ce and Yb impurities in dilute monopnictides

We report measurements on the resistivity, susceptibility and ESR vs. temperature of monopnictides MZ (with M=Sc, Y, La and Z=As, Sb, Bi) which contain small amounts of Ce- or Yb-ions as doping material. Metallic conductivities are found in all of these systems. With increasing covalent character of the MZ host we observed: an increasing conductivity, a decreasing crystal-field splitting of the Ce³⁺- or Yb³⁺-ionic state and for both 4f-ions an increase of the negative 4f-conduction electron exchange constant.     

Nanomagnetic droplets and implications to orbital ordering in LA(1-x)Sr(x)CoO3

Inelastic cold-neutron scattering on LaCoO3 provided evidence for a distinct low energy excitation at 0.6 meV coincident with the thermally induced magnetic transition. Coexisting strong ferromagnetic (FM) and weaker antiferromagnetic correlations that are dynamic follow the activation to the excited state, identified as the intermediate S = 1 spin triplet. This is indicative of dynamical orbital ordering favoring the observed magnetic interactions. With hole doping as in La(1-x)Sr(x)CoO3 , the FM correlations between Co spins become static and isotropically distributed due to the formation of FM droplets. The correlation length and condensation temperature of these droplets increase rapidly with metallicity due to the double exchange mechanism.     

Specific features of the EPR spectra of KTaO<Subscript>3</Subscript>: Mn nanopowders

The electron paramagnetic resonance spectra of KTaO₃: Mn nanocrystalline powders in the temperature range from 77 to 620 K have been measured and studied for the first time. The change observed in the spectra has been investigated as a function of the doping level. The doping regions in which Mn²⁺ ions are individual paramagnetic impurities have been established, as well as the regions where the dipole-dipole and exchange interactions of these ions begin to occur. The spin-Hamiltonian constants for the spectrum of non-interacting individual Mn²⁺ ions have been determined as follows: g = 2.0022, D = 0.0170 cm⁻¹, and A = 85 × 10⁻⁴ cm⁻¹. A significant decrease in the axial constant D in the KTaO₃: Mn nanopowder, as compared to the single crystal, has been explained by the remoteness of the charge compensator from the paramagnetic ion and by the influence of the surface of the nanoparticle. It has been assumed that the Mn²⁺ ions are located near the surface and do not penetrate deep into the crystallites.     

A simulation study on p-doping level of polymer host material in P3HT:PCBM bulk heterojunction solar cells

In this study,we investigate the influence of doping on the charge transfer and device characteristics parameters in the bulk heterojunction solar cells based on poly(3-hexylthiophene)(P3HT) and a methanofuUerene derivative(PCBM).Organic semiconductors are also known to be not pure and they have defects and impurities,some of them are being charged and act as p-type or n-type dopants.Calculations of the solar cell characteristics parameters versus the p-doping level have been done at three different n-dopings(N_d) that consist of 5 × 10~(17) cm~(-3),10~(18) cm~(-3),and 5 × 10~(18) cm~(-3).We perform the analysis of the doping concentration through the drift-diffusion model,and calculate the current and voltage doping dependency.We find that at three different n-dopant levels,optimum p-type doping is about N_p = 6 × 10~(18) cm~(-3).Simulation results have shown that by increasing doping level,V_(oc) monotonically increases by doping.Cell efficiency reaches its maximum at somewhat higher doping as FF has its peak at N_p = 3 × 10~(18) cm~(-3).Moreover,this paper demonstrates that the optimum value for the p-doping is about N_p = 6 × 10~(18) cm~(-3) and optimum value for n-dopant is N_d = 10~(18) cm~(-3),respectively.The simulated results confirm that doping considerably affects the performance of organic solar cells.     

The effect of electronic orbital interactions on p-type doping tendency in ZnO series： First-principles calculations

The electronic structures and optical properties of B3 ZnO series of Znelectronic structures, optical properties, pseudopotential plane-wave method, \\ \hspace*{1.9cm} p-type doping tendency,electronic structures, optical properties, pseudopotential plane-wave method, \\ \hspace*{1.9cm} p-type doping tendencyProject supported by the National Natural Science Foundation of China (Grant No~10625416).2007-04-252007-06-18The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1） are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-X p orbital interactions play an important role in the p-type doping tendency in zinc-based Ⅱ-Ⅵ semiconductors. In ZnX, with increasing atomic number of X, Zn d-X p orbital interactions decrease and Zn s-X p orbital interactions increase. Additionally, substituting group-V elements for X will reduce the Zn d-X p orbital interactions while substituting group-VII elements for X will increase the Zn d-X p orbital interactions. The results also show that group-V-doped ZnX and group-Ⅷ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects.     

Optimization of the magnetocaloric effect in Ni-Mn-In alloys: A theoretical study

Based on ab initio and Monte Carlo simulations, we study the influence of the strength of the magnetic exchange parameters on the inverse and conventional magnetocaloric effect in the Ni₅₀Mn₃₄In₁₆ Heusler alloy using the mixed Potts and Blume-Emery-Griffiths model Hamiltonian. Within the proposed model, the temperature dependences of the magnetization, tetragonal deformation, and adiabatic temperature changes for magnetic field variation are obtained. It is first shown that a decrease in the magnetic exchange interactions leads to increased values of the magnetocaloric effect. We suppose that a reduction of the exchange interactions in the Ni-Mn-In alloy can be realized by the doping with nonmagnetic atoms such as B, Si, Zn, Cu, etc.     

Effect of Co doping on the magnetic properties of La0.85Ag0.15(Mn1−yCoy)O3

The mixed valent manganites (La_0.85Ag_0.15)MnO₃ with perovskite structure has been prepared by doping up to 50% of Co at the Mn site. Paramagnetic (PM) to ferromagnetic (FM) transitions have been observed in all the prepared materials. However, the long-range magnetic ordering observed in (La_0.85Ag_0.15)MnO₃ is systemically reduced to cluster glass-type (short-range) of FM ordering due to the introduction of Co. The FM transition temperature was found to decrease with increase in Co doping up to 20% and for further increase in Co doping, the T_c was found to increase. They are explained on the basis of competition between FM double exchange interactions in Mn–O–Mn and Co–O–Co networks. In addition to PM–FM transition, evidences of FM to antiferromagnetic (AFM), and AFM to reentrant spin-glass transitions have been observed. The shift in spin-glass freezing temperature, T_f has been observed from the frequency variation of ac susceptibility measurements. The observed magnetic transitions are explained on the basis of magnetic interactions in different Mn–O–Mn, Mn–O–Co and Co–O–Co networks and such transitions are also observed from the measurement of third harmonic susceptibility. Metal–insulator transition and colossal magneto-resistivity have been observed up to 10% of Co doping.     

Strong correlations and magnetic frustration in the high Tc iron pnictides

We consider the iron pnictides in terms of a proximity to a Mott insulator. The superexchange interactions contain competing nearest-neighbor and next-nearest-neighbor components. In the undoped parent compound, these frustrated interactions lead to a two-sublattice collinear antiferromagnet (each sublattice forming a Néel ordering), with a reduced magnitude for the ordered moment. Electron or hole doping, together with the frustration effect, suppresses the magnetic ordering and allows a superconducting state. The exchange interactions favor a d-wave superconducting order parameter; in the notation appropriate for the Fe square lattice, its orbital symmetry is dxy. A number of existing and future experiments are discussed in light of the theoretical considerations.     

金属离子掺杂对CuO基纳米复合材料的交换偏置调控

为了研究反铁磁基体中掺杂的金属离子对交换偏置效应的影响, 本文采用非均相沉淀法制备了纳米复合材料. X射线衍射图(XRD)和场发射扫描电子显微镜(SEM) 照片清晰表明CuO纳米复合样品具有统一的颗粒尺寸, 约为80 nm. 通过体系中掺杂磁性金属离子Ni和Fe, 实现了亚铁磁MFe₂O₄ (M=Cu, Ni)晶粒镶嵌在反铁磁(AFM) CuO 基体中. 在CuO基体中加入少量的Ni能改变两相交界面的磁无序从而生成类自旋玻璃相, 相应提高对铁磁相磁矩的钉扎作用. 同时, 场冷过程中反铁磁相内形成磁畴, 冻结在原始状态或磁场方向上, 畴壁也起到钉扎铁磁自旋的作用, 进而提高交换偏置效应. 随后加入的Ni 会生成各向异性能较大的NiO, 也能够提高交换偏置场. 在带场冷却下, 所有样品均发生垂直交换偏置, 也证明了样品在场冷过程中形成了自旋玻璃相, 正是由于亚铁磁与自旋玻璃相界面上的磁交换耦合, 才导致回线在整个测量范围内发生了向上偏移. 零场冷却和场冷却(ZFC/FC)情况下磁化强度与温度变化曲线(M-T)说明在这些复合材料中的交换偏置效应是由于存在亚铁磁颗粒和类自旋玻璃相界面处的交换耦合作用. 研究发现随着持续掺杂Ni离子, 交换偏置场先缓慢增加后又急剧增加, 生成各向异性能高的反铁磁相NiO 和反铁磁相内的畴态组织是这一结果的原因.     

Single particle spectroscopy on composite MEH-PPV/PCBM nanoparticles

The preparation and characterization of composite MEH-PPV/PCBM nanoparticles with doping levels up to 75 wt% PCBM is reported. These nanoparticles represent structures in between single molecules and bulk that allow for a detailed investigation of the role of nanostructure on the properties of the corresponding functional materials. Combining this material system with single particle spectroscopy studies reveals molecular scale information on the extent to which variations in polymer chain folding and interactions between polymer chains and fullerenes affect material morphology and photophysical properties. Key observations are that the single particle ensemble spectra shift with respect to each other depending on PCBM doping levels, and that the vibronic structure of the single particle ensemble spectra changes with PCBM doping levels. These observations are indicative of a reduction in conducting polymer conjugation length and interchain interactions due to steric effects caused by the presence of PCBM that result in reduced exciton transport.     

Effect of Ga doping on magneto-transport properties in colossal magnetoresistive La0.7Ca0.3Mn1−xGaxO3 (0<x<0.1)

Samples of La_0.7Ca_0.3Mn_1−xGa_xO₃ with x=0, 0.025, 0.05 and 0.10 were prepared by standard solid-state reaction. They were first characterized chemically, including the microstructure. The magnetic properties and various transport properties, i.e. the electrical resistivity, magnetoresistivity (for a field below 8 T), thermoelectric power and thermal conductivity measured each time on the same sample, are reported. The markedly different behaviour of the x=0.1 sample from those with a smaller Ga content, is discussed. The dilution of the Mn³⁺/Mn⁴⁺ interactions with Ga doping considerably reduces the ferromagnetic double exchange interaction within the manganese lattice leading to a decrease of the Curie temperature. The polaron binding energy varies from 224 to 243 meV with increased Ga doping.     

Fast Doping of Cu into ZnSe NCs by Hydrazine Promoted Cation Exchange in Aqueous Solution at Room Temperature

Controllable doping is an effective way of tuning the properties of semiconductor nanocrystals (NCs). In this work, a simple strategy of fast doping Cu ions into ZnSe NCs under ambient conditions was proposed. The principle of doping is based on hydrazine (N₂H₄) promoted cation exchange reaction. By direct addition of Cu ion stock solution into the preformed ZnSe NCs, Cu doped ZnSe NCs can be obtained. Furthermore, the emission of doped NCs can be tuned by changing the amount of impurity ion addition. The cation exchange reaction is facilitated by three factors: 1) N₂H₄ addition, 2) fast impurity ions, and 3) partial stabilizer removal. The proposed cation exchange reaction in aqueous solution could be an alternate route for NC doping as well as synthesis of ionic NCs.     

New Universality Class Associated with Jahn–Teller Distortion and Double Exchange

The scaling of the magnetic heat capacity in the two manganites La0.85Ag0.15MnO3 and Sm0.55Sr0.45MnO has given the critical exponents α = –0.23 and ν = 0.7433 of the heat capacity and correlation radius of the magnetic order parameter, respectively, which do not belong to any known universality class. These results cannot be attributed to chemical inhomogeneities and/or structural imperfections because the samples are of a high quality. Thus, unusual critical exponents can be associated not only with the chemical disorder and/or structural defects but also with the collective behavior of the lattice. An analogy has been revealed between the effects of the magnetic field and doping on ternary oxides of transition metals: the magnetic field affecting lattice distortions through the orientation of t2g orbitals acts as chemical doping. It seems that scaling relations are more stable than critical exponents in them. The synchronism of lattice distortions and ferromagnetism leads to a novel criticality, but their desynchronization induced by magnetostructural disorder results in the violation of scaling relations between isothermal and isomagnetic exponents. Although double-exchange systems demonstrate novel criticality, they satisfy scaling relations until the magnetic behavior is synchronized with the coherent lattice behavior in the form of cooperative Jahn–Teller distortions. Breaking of double exchange bonds leads to the formation of metamagnetic clusters with magnetic dipole–dipole interaction between them, which desynchronizes lattice distortions and ferromagnetism, resulting in the violation of scaling relations. The proposed new universality class includes diverse materials such as manganites, cobaltites, crystalline Fe–Pt and amorphous Fe–Mn alloys, and high-Tc superconductors. Unusual criticality in double-exchange systems is due to an unusual semiclassical nature of double-exchange ferromagnetism caused by real exchange, i.e., electron current through Mn3+–O–Mn4+ chains with the conservation of the spin rather than by virtual exchange as in a usual ferromagnet. Double-exchange ferromagnetism arises only because to freely itinerate, electrons orient the magnetic moments of Mn cations in a single direction.     

Field-induced disorder in a gapped spin system with nonmagnetic impurities

We study the combined effect of doping and an external magnetic field on S = 1/2 dimers which are weakly coupled by three-dimensional antiferromagnetic interactions J'. We show that application of an external magnetic field H opposes the long-range Ne el order which is known to result from doping with nonmagnetic impurities and drives the system back to the disordered phase if 3D interactions J' are not too large. We discuss the zero temperature phase diagram in the (H,J') plane and suggest that the reentrant behavior can be experimentally observed.     

Magnetic phase diagram of single-layer CrBr3

We theoretically provide a magnetic phase diagram for the single-layer (SL) CrBr₃, which could be effectively tuned by both strain engineering and charge doping in SL-CrBr₃. Through systematical first-principles calculations and Heisenberg model Hamiltonian simulations, three different magnetic phases in SL-CrBr₃, which are off-plane ferromagnetic, in-plane ferromagnetic and in-plane Néel-antiferromagnetic phases, are found in the strain and charge doping regimes we studied. Furthermore, our results show that higher order Heisenberg exchange parameters and anisotropy exchange parameters should be taken into account for accurately illustrating the magnetic phase transition in SL-CrBr₃. As a result, we find from the SpinW simulation that the Curie temperature is about T_c=38.4 K, which is well consistent with the experimental result 34 K[Nano Lett. 19 3138 (2019)]. The findings here may be confirmed in future experiments, and may be useful for the potential applications of SL-CrBr₃ in spintronics field.     

掺杂MgCNi3超导电性和磁性的第一性原理研究

从第一性原理出发，计算了MgCNi₃的电子能带结构.MgCNi₃中C 2p与Ni 3d轨道杂化使穿梭费米面上的Ni 3d能带表现出平面性，费米面落在态密度范霍夫奇异(vHs)峰的右坡上.vHs峰上大的电子态密度和铁磁相变点附近的自旋涨落是决定MgCNi₃超导电性的重要因素.研究了三种替代式掺杂对其超导电性和磁性的影响，发现电子掺杂使费米能级下滑到态密度较低的位置，导致体系转变为无超导电性的顺磁相；同构等价电子数的金属间化合物的轨道杂化，引起费米面上态密度的减少，降低了超导电性；而空穴掺杂使费米面向vHs峰值方向移动，虽然费米面上电子态密度增大可能提高超导电性，但增强了的Ni原子磁交换作用产生铁磁序，破坏了超导电性. 关键词： 电子结构 超导电性 磁性 掺杂     

Magnetic resonance in systems with equivalent spin-1/2 nuclides. Part 2: energy values and spin states

In an earlier paper (Part 1), featuring group-theoretical analysis, it was shown that the isotropic EPR spectra of free radical (S=1/2) species XL(n), where the n equivalent nuclei also have spin 1/2, have a more complicated form than anticipated from the usual (first-order) oversimplified analysis. The nucleus of X is taken to be spin-less. The latter predicts n+1 lines with intensity ratios given by the coefficients of the binomial expansion; for systems with n=3, the EPR spectrum in fact consists of 6 lines. Analogous considerations hold for NMR spectroscopy of XL(n) non-radicals. For n > or = 3 systems, the degeneracy of the energy levels cannot be completely removed by the Zeeman electronic and nuclear interactions. Explicit solutions for n=3 (analytic, as well as computational) of the spin-hamiltonian for the energies and spin states have been obtained and are given in the present work. Discussion of the underlying theory, invoking exchange degeneracy, is included herein in some detail, focusing on line positions and relative spectral intensities.