Charge order and the origin of giant magnetocapacitance in LuFe2O4

The nature of the charge order in the charge frustrated compound LuFe(2)O(4) and its effect on magnetocapacitance were examined on the basis of first-principles electronic structure calculations and Monte Carlo simulations of electrostatic energy. Our work shows that two different types of charge order of almost equal stability (i.e., square root of 3 x square root of 3 and chain types) occur in the Fe(2)O(4) layers of LuFe(2)O(4), and that the ground state of LuFe(2)O(4) has a ferrielectric arrangement of the Fe(2)O(4) layers with square root of 3 x square root of 3 charge order. The giant magnetocapacitance effect of LuFe(2)O(4) at room temperature is accounted for in terms of charge fluctuations arising from the interconversion between the two types of charge order, that becomes hindered by an applied magnetic field.     

Charge and spin order on the triangular lattice: NaxCoO2 at x=0.5

The nature of electronic states due to strong correlation and geometric frustration on the triangular lattice is investigated in connection to the unconventional insulating state of NaxCoO2 at x=0.5. We study an extended Hubbard model using a spatially unrestricted Gutzwiller approximation. We find a new class of charge and spin ordered states at x=1/3 and x=0.5 where antiferromagnetic (AFM) frustration is alleviated via weak charge inhomogeneity. At x=0.5, we show that the square root of 3a x 2a off-plane Na dopant order induces weak square root of 3a x 1a charge order in the Co layer. The symmetry breaking enables successive square root of 3a x 1a AFM and 2a x 2a charge- or spin-ordering transitions at low temperatures. The Fermi surface is truncated by the 2a x 2a hexagonal zone boundary into small electron and hole pockets. We study the phase structure and compare to recent experiments.     

Impurities and quantum interference in the chains of YBa2Cu3O6+x

Motivated by recent experiments, we study the electronic structure near impurities in the chains of YBa2Cu3O6+x. Using a model of proximity induced chain superconductivity, we show that a resonance state in the chain density of states is induced only by a magnetic impurity. The spatial form of the resonance reflects the particle-hole nature of chain superconductivity and therefore distinguishes it from other broken symmetry phases. Because of quantum interference effects between impurities, the chains can undergo a quantum phase transition into a polarized state.     

正常金属-f波超导结中的隧道谱与散粒噪声

很多实验证实 Sr2 Ru O4 超导体具有自旋三重态 ,其序参数存有结点的 f波对称结构。我们考虑到粗糙的界面势垒散射 ,利用 f波超导模型 ,研究正常金属 - Sr2 Ru O4 超导结中的隧道谱与散粒噪声。所得结果既不同于传统的 s波超导 ,亦不同于具有 d波对称结构的高 Tc铜氧化物超导体。     

Competing orders in FeAs layers

Using the unrestricted Hartree-Fock approximation and Landau theory we identify possible phases competing with superconductivity in FeAs layers. We find that close to half-filling the transition from the paramagnet to the magnetically ordered phase is first order, making anharmonicities relevant and leading to a rich phase diagram. Between the already known one-dimensionally modulated magnetic stripe phase and the paramagnet we find a new phase which has the same structure factor as the former but in which magnetic moments at nearest-neighbor sites are at right angles making electrons acquire a nontrivial phase when circulating a plaquette at strong coupling. Another competing phase has magnetic and charge order and may be stabilized by charged impurities.     

Features of Electronic Structure of Intermetallic Compounds CeNi<Subscript>4</Subscript>M (M = Fe,Co, Ni,Cu)

The evolution of the electronic structure of CeNi₄M (M = Fe, Co, Ni, Cu) intermetallics depending on the type of nickel substitutional impurity is explored. We have calculated band structures of these compounds and considered options of substituting one atom in nickel 3d sublattice in both types of crystallographic positions: 2c and 3g. The analysis of total energy self-consistent calculations has shown that positions of 2c type are more energetically advantageous for single iron and cobalt impurities, whereas a position of 3g type is better for a copper impurity. The Cu substitutional impurity does not change either the nonmagnetic state of ions or the total density at the Fermi level states. Fe and Co impurities, on the contrary, due to their considerable magnetic moments, induce magnetization of 3d states of nickel and cause significant changes in the electronic state density at the Fermi level.     

Magnetism, f-electron localization and superconductivity in 122-type heavy-fermion metals

Both CeCu2Si2 and YbRh2Si2 crystallize in the tetragonal ThCr2Si2 crystal structure. Recent neutron-scattering results on normal-state CeCu2Si2 reveal a slowing down of the quasielastic response which complies with the scaling expected for a quantum critical point (QCP) of itinerant, i.e., three-dimensional spin-density-wave (SDW), type. This interpretation is in full agreement with the non-Fermi-liquid behavior observed in transport and thermodynamic measurements. The momentum dependence of the magnetic excitation spectrum reveals two branches of an overdamped dispersive mode whose coupling to the heavy charge carriers is strongly retarded. These overdamped spin fluctuations are considered to be the driving force for superconductivity in CeCu2Si2 (Tc = 600 mK). The weak antiferromagnet YbRh2Si2 (TN = 70 mK) exhibits a magnetic-field-induced QCP at BN = 0.06 T (B⊥c). There is no indication of superconductivity down to T = 10 mK. The magnetic QCP appears to concur with a breakdown of the Kondo effect. Doping-induced variations of the average unit-cell volume result in a detachment of the magnetic and electronic instabilities. A comparison of the properties of these isostructural compounds suggests that 3D SDW QCPs are favorable for unconventional superconductivity. The question whether a Kondo-breakdown QCP may also give rise to superconductivity, however, remains to be clarified.     

Correlated trends of coexisting magnetism and superconductivity in optimally electron-doped oxypnictides

We report on the recovery of the short-range static magnetic order and on the concomitant degradation of the superconducting state in optimally F-doped SmFe(1-x)Ru(x)AsO(0.85)F(0.15) for 0.1≤x?0.5. The two reduced order parameters coexist within nanometer-size domains in the FeAs layers and eventually disappear around a common critical threshold x(c)~0.6. Superconductivity and magnetism are shown to be closely related to two distinct well-defined local electronic environments of the FeAs layers. The two transition temperatures, controlled by the isoelectronic and diamagnetic Ru substitution, scale with the volume fraction of the corresponding environments. This fact indicates that superconductivity is assisted by magnetic fluctuations, which are frozen whenever a short-range static order appears, and totally vanish above the magnetic dilution threshold x(c).     

Local magnetic order vs superconductivity in a layered cuprate

We report on the phase diagram for charge-stripe order in La1.6-xNd0. 4SrxCuO4, determined by neutron and x-ray scattering studies and resistivity measurements. From an analysis of the in-plane resistivity motivated by recent nuclear-quadrupole-resonance studies, we conclude that the transition temperature for local charge ordering decreases monotonically with x, and hence that local antiferromagnetic order is uniquely correlated with the anomalous depression of superconductivity at x approximately 1 / 8. This result is consistent with theories in which superconductivity depends on the existence of charge-stripe correlations.     

Half-metallic behaviour in doped TiO2 (rutile) with double impurities: ab initio calculation

Dilute magnetic oxides are without doubt among the most interesting classes of magnetic materials. However, the nature of their electronic structure and magnetic exchange is far from understood. Here, we apply the ab initio augmented spherical wave (ASW) method, with corrected generalised gradient approximation to study the electronic structure and magnetic properties of doped TiO₂ rutile with double impurities. The study reveals a half-metallic ferromagnetic behaviour for Ti_1?2x Cr _x Mo _x O₂, and the local magnetic moments of the impurities and their oxidation states agree with the charge transfer between Cr and Mo, which would lead to the ferromagnetic state through the double-exchange mechanism in transition metal oxides.     

Nesting, spin fluctuations, and odd-gap superconductivity in NaxCoO2.yH2O

We calculated the one-electron susceptibility of hydrated NaxCoO2 and find strong nesting, involving about 70% of all electrons at the Fermi level and nearly commensurate with a 2 x 2 superstructure. This nesting creates a tendency to a charge density wave compatible with the charge order often seen at x approximately 0.5 and usually ascribed to electrostatic repulsion of Na ions. In the spin channel, it leads to strong spin fluctuations, which should be important for superconductivity. The state most compatible with this nesting structure is an odd-gap triplet s-wave state.     

Effect of atomic impurities on the helical surface states of the topological insulator Bi2Te3

The effect of atomic impurities including N, O, Na, Ti and Co on the surface states of the topological insulator (TI) Bi(2)Te(3) is studied using pseudopotential first principles methods. The robustness of the TI surface states is particularly investigated against magnetic and non-magnetic atomic adsorption by calculating the electronic band structure, charge transfer, and magnetic moments. Interestingly, it is found that a non-magnetic nitrogen atom has produced a residual magnetic moment and opens a gap in the surface states whereas Na and O atoms preserve the Dirac-like dispersion. The charge transfer from the adatoms produces an electric dipole field that causes Rashba splitting in the surface bands. For atomic impurities with 3d orbitals (Ti and Co), the TI surface states are destroyed and two spin-resolved resonance peaks are developed near the Fermi level in the DOS.     

Very large purely intralayer critical current density in ultrathin cuprate artificial structures

Ultrathin artificial high temperature superconducting structures, consisting of (Ba(0.9)Nd0.1)CuO2+x and CaCuO2 layers, were grown by pulsed laser deposition. Intralayer superconductivity at 60 K was obtained for a structure consisting of a single (CaCuO2) block sandwiched between two (Ba(0.9)Nd0.1)CuO2+x charge reservoir blocks. The purely intralayer critical current density was measured at 4.2 K and resulted to be larger than 10(8) A/cm(2). These findings clearly show that interaction between nearest neighbor (CaCuO2) layers is not essential for high T(c) superconductivity and strongly supports the physical model based on the idea that intralayer interaction alone is responsible for high temperature superconductivity.     

Hyperfine Interactions and Magnetism of 3d Transition-Metal-Impurities in II–VI and III–V Compound-Based Diluted Magnetic Semiconductors

The electronic structure of II–VI and III–V compound-based diluted magnetic semiconductors is calculated based on the local density approximation (LDA) using the Korringa–Kohn–Rostoker method combined with the coherent potential approximation. The magnetism of 3d transition-metal-atom-doped ZnO, ZnS, ZnSe, ZnTe, GaN, GaAs is investigated from first-principles. It is suggested that the double exchange mechanism stabilizes the ferromagnetism in these DMSs. In order to obtain microscopic information on the electronic structure of transition-metal-impurities in semiconductors, the hyperfine field of respective impurities in each host material is calculated. It is found that the agreement with the experimental values is not good, probably because the LDA is not sufficient to describe the core states of transition metals. However, it is suggested that the hyperfine fields clearly reflect the local magnetic moments for 3d impurities. This revised version was published online in September 2006 with corrections to the Cover Date.     

Novel electronically driven surface phase predicted in C/Si(111)

We predict a novel electronically driven phase for the recently created C/Si(111) surface at 1/3 monolayer coverage. Whereas the isoelectronic surface Sn/Ge(111) is a 3 x 3 distorted metal and Si/SiC(0001) is an undistorted magnetic Mott insulator, the new phase combines both features. Two of three adatoms in C/Si(111) should form a distorted (3 x 3) honeycomb sublattice, the third an undistorted insulating and magnetic triangular sublattice. The generally conflicting elements, namely, band energy, favoring distortion, and strong electron correlations favoring a Mott state, actually conspire in this case. This kind of state represents the surface analog of the Fazekas-Tosatti state in the charge density wave compound 1T-TaS2.     

Coexistence of light and heavy carriers associated with superconductivity and antiferromagnetism in CeNi0.8Bi2 with a Bi square net

We found that the ZrCuSiAs-type crystal CeNi(0.8)Bi(2) with a layered structure composed of alternate stacking of [CeNi(x)Bi(1)](δ+) and Bi(2)(δ-) exhibits a superconductive transition at ～4 K. The conductivities, magnetic susceptibilities, and heat capacities measurements indicate the presence of two types of carriers with notable different masses, i.e., a light electron responsible for superconductivity and a heavy electron interacting with the Ce 4f electron. This observation suggests that 6p electrons of Bi(2) forming the square net and electrons in CeNi(x)Bi(1) layers primarily correspond to the light and heavy electrons, respectively.     

Electronic and magnetic structures of ternary iron telluride KFe2Te2

We examine the electronic and magnetic structures of iron telluride KFe₂Te₂ using first-principle calculations. We demonstrate that the ground state of this compound is in bicollinear antiferromagnetic order with Fe local moments (~ 2.6 μ_B) that are ferromagnetically aligned along a diagonal direction and antiferromagnetically aligned along the other diagonal in the Fe-Fe square lattice, similar to the alignment discovered in the parent compound of superconductor α-FeTe. This bicollinear antiferromagnetic order results from the interplay among the nearest, next-nearest, and next-nextnearest neighbor exchange interactions, which are mediated by Te 5p orbitals. This finding may aid our understanding of the interplay between magnetism and superconductivity in the family of iron-based materials.     

EFFECT OF THE SUBSTITUTION OF Ga AND Sn FOR Cu ON THE ELECTRONIC STRUCTURE AND SUPERCONDUCTIVITY OF La1.85Sr0.15CuO4

The electronic structure of La_1.85Sr_0.15CuO₄, as well as the two cases of substitution of Ga and Sn for Cu, has been studied by the recursion method. The change of hole concentration and the effective local magnetic moment have also been calculated. Our calculations show that Ga and Sn destroy the two-dimensional character of the CuO₂ plane and lead to the disorder of the electronic structure, accompanied by the migration of electrons which canines the decrease of the hole concentration in the CuO₂ planes. From our point of view, these changes may be responsible for the destruction of superconductivity of the Ga and Sn-doped systems.     

Exotic superconducting properties in the electron-hole-compensated heavy-fermion "Semimetal" URu2Si2

We show that the charge and thermal transport measurements on ultraclean crystals of URu2Si2 reveal a number of unprecedented superconducting properties. The uniqueness is best highlighted by the peculiar field dependence of thermal conductivity including the first-order transition at Hc2 with a reduction of entropy flow. This is a consequence of multiband superconductivity with compensated electronic structure in the hidden order state of this system. We provide strong evidence for a new type of unconventional superconductivity with two distinct gaps having different nodal topology.     

铁基超导体中的反铁磁序和自旋动力学

类似于其他非常规超导材料,铁基高温超导电性通常出现在静态长程反铁磁序被抑制之后,并且强烈的自旋涨落始终与超导电性相伴相生,因此理解磁性相互作用是建立铁基超导微观机理的重要前提.中子散射作为研究凝聚态物质中磁性相互作用的有力工具,在揭示铁基超导电性的磁性起源方面起到了关键作用.本文系统总结了近十年来铁基超导材料的中子散射研究结果,包括铁基超导材料中的静态磁结构、磁性相变、动态磁激发、电子向列相等,并探讨它们与超导电性之间的关系.