Charge order in NaV2O5 studied by EPR

We present angular dependent EPR measurements in NaV2O5 at X-band frequencies in the temperature range 4.2/=100 K, is followed by zigzag charge-order fluctuations which become long range and static below T(SP) = 34 K.     

Creation and destruction of a spin gap in weakly coupled quarter-filled ladders

We investigate weakly coupled quarter-filled ladders with model parameters relevant for NaV(2)O(5) using density-matrix renormalization group calculations on an extended Hubbard model coupled to the lattice. NaV(2)O(5) exhibits super-antiferroelectric charge order with a zigzag pattern on each ladder. We show that this order causes a spin dimerization along the ladder and is accompanied by a spin gap of the same magnitude as that observed experimentally. The spin gap is destroyed again at large charge order due to a restructuring of the spins. An analysis of an effective spin model predicts a recreation of the gap by interladder singlets when the charge order increases further.     

Electronic and magnetic behavior of ultrathin Ti nanowires

We report theoretical results on the magnetic behavior of free standing nanowires of Ti. Four different structures of Ti nanowires-linear, ladder, dimerized, and zigzag-with nonmagnetic, ferromagnetic, and anti-ferromagnetic configurations were considered. Exploration of magnetism in these atomic chains leads to ferromagnetic behavior for all the structures: zigzag structure shows almost degenerate ferromagnetic and anti-ferromagnetic states though. The zigzag structure of Ti nanowires is favored of all for low values of nearest neighbor distances, whereas the dimerized structure is favored at larger atomic separations. Our work helps to resolve the controversy in the predicted ground state magnetic nature of zigzag chains of Ti as reported in recent previous works. The maximum value of magnetic moment (0.93 μ_B/atom) occurs in the ladder chains while the zigzag chains show the minimum value (0.17 μ_B/atom). Interestingly, all the structures in the magnetic configuration show metastable state except the dimerized structure. Ferromagnetic dimerized nanowires seem to be a potential candidate for use in spintronics. The projected density of states shows that d_x²_−y² and d_xy bands play a leading role in magnetism of linear and ladder structures, whereas there is no outstanding contribution from a particular d-orbital for zigzag and dimerized nanowires. The charge density plots suggest that linear and zigzag structures have metallic bonding whereas covalent bonding is predominant in the dimerized and ladder structures. The estimated diameters for the favored ferromagnetic configuration of these ultrathin nanowires lie in the range 1.9-3.4 Å and indicate the instability of the ladder structure, as also projected by the relative cohesive energy and relative break force values.     

Interaction of the ground state of quarter-filled one-dimensional strongly correlated electronic system with localized spins

We study numerically the ground-state properties of the one-dimensional quarter-filled strongly correlated electronic system interacting antiferromagnetically with localized S = 1/2 spins. It is shown that the charge-ordered state is significantly stabilized by the introduction of relatively small coupling with the localized spins. When the coupling becomes large the spin and charge degrees of freedom behave quite independently and the ferromagnetism is realized. Moreover, the coexistence of ferromagnetism with charge order is seen in the strongly interacting region. The present theoretical results are to be compared with the experiments on phthalocyanine compounds.     

Effective charge and spin Hamiltonian for the quarter-filled ladder compound α'-NaV2O5

An effective intra- and inter-ladder charge-spin Hamiltonian for the quarter-filled ladder compound α'-NaV₂O₅ has been derived by using the standard canonical transformation method. In the derivation, it is clear that a finite inter-site Coulomb repulsion is needed to get a meaningful result otherwise the perturbation becomes ill-defined. Various limiting cases depending on the values of the model parameters have been analyzed in detail and the effective exchange couplings are estimated. We find that the effective intra-ladder exchange may become ferromagnetic for the case of zig-zag charge ordering in a purely electronic model. We estimate the magnitude of the effective inter-rung Coulomb repulsion in a ladder and find it to be about one-order of magnitude too small in order to stabilize charge-ordering. Received 24 March 2000 and Received in final form 30 August 2000     

The structural, electronic, and magnetic properties of Fe-Ir, Co-Ir and Ni-Ir linear and zigzag nanowires: First-principles calculations

The magnetic and electronic properties of both linear and zigzag bimetallic chains of Fe-Ir, Co-Ir and Ni-Ir have been calculated based on density functional theory and using the generalized gradient approximation. It is found that all considered zigzag chains form a twisted two-legged ladder, look like a corner-sharing triangle ribbon, and have a lower total energy than the corresponding linear chains. All the Fe-Ir, Co-Ir and Ni-Ir linear and zigzag chains have stable or metastable ferromagnetic (FM) states. The bond lengths in bimetallic Fe-Ir, Co-Ir and Ni-Ir at ferromagnetic state are larger than those in the corresponding structures at nonmagnetic state. Interestingly, the Ni-Ir zigzag nanowire has two energy minimum states, both ferromagnetic and nonmagnetic (NM), indicating a possible stable condition for mechanically controllable break-junction experiments.     

Thermally activated charge carriers and mid-infrared optical excitations in quarter-filled CDW systems

The optical properties of the quarter-filled single-band CDW systems have been reexamined in the model with the electron-phonon coupling related to the variations of electron site energies. It appears that the indirect, electron-mediated coupling between phase phonons and external electromagnetic fields vanishes for symmetry reasons, at variance with the infrared selection rules used in the generally accepted microscopic theory. It is shown that the phase phonon modes and the electric fields couple directly, with the coupling constant proportional to the magnitude of the charge-density wave. The single-particle contributions to the optical conductivity tensor are determined for the ordered CDW state and the related weakly doped metallic state by means of the Bethe-Salpeter equations for elementary electron-hole excitations. It turns out that this gauge-invariant approach establishes a clear connection between the effective numbers of residual, thermally activated and bound charge carriers. Finally, the relation between these numbers and the activation energy of dc conductivity and the optical CDW gap scale is explained in the way consistent with the conductivity sum rules.     

Re-integerization of fractional charges in the correlated quarter-filled band

Previous work has demonstrated the existence of soliton defect states with charges +/-e/2 in the limits of zero and infinite on-site Coulomb interactions in the one-dimensional (1D) quarter-filled band. For large but finite on-site Coulomb interaction, the low temperature 2kF bond distortion that occurs within the 4kF bond-distorted phase is accompanied by charge ordering on the sites. We show that a "re-integerization" of the defect charge occurs in this bond-charge-density-wave state due to a "binding" of the fractional charges. We indicate briefly possible implications of this result for mechanisms of organic superconductivity.     

Wigner crystallization in (DI-DCNQI)2Ag detected by synchrotron radiation X-Ray diffraction

The low-temperature electronic structure of the quarter-filled, quasi-one-dimensional (Q1D) system (DI-DCNQI)2Ag is revealed using synchrotron radiation x-ray diffraction. In spite of the interchain frustration in the twofold superstructure along the 1D chain, the body-centered tetragonal "charge ordering" structure, which consists of 4k_{F} charge ordering columns and 4k_{F} bond order wave columns, is realized. This is the first example of the Q1D system having plural kinds of columns as its ground state. This charge ordered structure is regarded as a Wigner crystal caused by intercolumn Coulomb repulsion.     

Collapse of charge order in a quasi-one-dimensional organic conductor with a quarter-filled band

A charge-ordered insulator, (DI-DCNQI)2Ag, with a quasi-one-dimensional quarter-filled band is metallized by pressure. It was found that the charge order melts into a curious metallic state with cubic-temperature dependence of the resistivity, which implies the unprecedented mechanism of the electron-electron scattering. We constructed the pressure-temperature phase diagram, where the melting line has a tricritical point dividing the second-order line at low pressures and the first-order line at high pressures just before it vanishes.     

Continuous charge modulated diagonal phase in manganites

We present a novel ground state that explains the continuous charge modulated diagonal order recently observed in manganese oxides, at hole concentrations x larger than one-half. In this diagonal phase the charge is modulated with a predominant Fourier component inversely proportional to 1-x. Magnetically this state consists of antiferromagnetically coupled zigzag chains. For a wide range of physical parameters such as electron-phonon coupling, antiferromagnetic interaction between Mn ions, and on-site Coulomb repulsion, the diagonal phase is the ground state of the system. Also we find that the diagonal modulation of the electron density is only a small fraction of the average charge, a much smaller modulation than the one obtained by distributing Mn+3 and Mn+4 ions. We discuss also the spin and orbital structure properties of this new diagonal phase.     

Structural stabilities and electronic structures of Ti atomic chains

The present first principles density-functional calculations reveal that titanium can form one-dimensional chains in linear, dimer, zigzag and ladder structures. The most stable structure is a zigzag chain with a unit cell rather close to an equilateral triangular geometry with four nearest neighbors. Two intermediary chains between the linear and zigzag ones have the ladder and dimer structure, respectively. Titanium can also form a metastable zigzag structure with an obtuse bond angle. It is important and interesting to find that during the elongation of the zigzag chain, the bond angle will shift abruptly from a sharp angle to an obtuse one at a critical point, and the bonding character also transforms from mainly metallic to more covalent. This is the first time that such a structural transition is discussed in the atomic chain system. The electronic structures of these one-dimensional titanium chains are also discussed.     

阶梯算符本征态下介观电子谐振腔的量子效应

基于电荷取分立值的事实,运用阶梯算符的性质,计算电荷、电流以及能量的量子涨落,研究介观电子谐振腔的量子效应.结果表明,计及电荷量子化的事实,在阶梯算符本征态下介观电子谐振腔中电流的量子涨落为零,而电荷与能量的量子涨落不为零,分别与电荷的量子化性质有关,大小决定于系统自感、电容、栅压和形状因子以及状态参量等因素.     

ZnO原子链的结构稳定性和电子性质的第一性原理研究

本文采用基于密度泛函理论的第一性原理平面波赝势法,研究了ZnO原子链的结构稳定性和电子性质.结果表明：ZnO分子可以形成直线形结构、梯子形结构以及双梯子形结构等一维链式结构,而之字形链状结构是不能稳定存在的.计算结果也表明：这些稳定存在的一维原子链结构均表现出间接带隙的特征,而之字形结构的原子链却表现出了类似金属的能带特征. 关键词： 原子链 结构稳定性 电子结构 第一性原理计算     

Magnetic properties and quantum entanglement on decorated zigzag ladder

Magnetic properties and quantum entanglement of Heisenberg model with two-, three- and four-site exchange interactions on zigzag ladder are studied. Magnetic properties and concurrence (measure of quantum entanglement) are analyzed by means of variational mean-field-like treatment based on the Gibbs-Bogoliubov inequality. The magnetization plateau and second-order phase transition are obtained. A comparison of the entanglement and magnetic characteristics for the zigzag ladder is made. Our calculations show that in the antiferromagnetic region the behavior of the concurrence coincides with that of the magnetization.     

Charge freezing in the zigzag chain PrBa2Cu4O8 cuprate

We report nuclear quadrupole resonance (NQR) studies on the chain Cu sites of PrBa2Cu4O8, a quasi-one-dimensional conductor with a nearly quarter-filled band. The nuclear spin-lattice relaxation rate 1/T1 shows a pronounced peak near 100 K caused by fluctuations of electric field gradient. Similar peak was observed for the spin-echo decay rate 1/T2, however, at a different temperature near 50 K. These results and broadening of the NQR spectrum at low temperatures indicate that slow charge fluctuations of either electronic or ionic origin freeze gradually at low temperatures.     

Possible polaron formation of zigzag graphene nano-ribbon in the presence of Rashba spin–orbit coupling

In this article we study the role of Rashba spin–orbit coupling and electron–phonon interaction on the electronic structure of zigzag graphene nanoribbon with different width. The total Hamiltonian of nanoribbon is written in the tight binding form and the electron–electron interaction is modeled in the Hubbard term. We used a unitary transformation to reach an effective Hamiltonian for nano ribbon in the presence of electron–phonon interaction. Our results show that small Rashba spin orbit coupling annihilates the anti-ferromagnetic phase in the zigzag edges of ribbon and the electron–phonon interaction yields small polaron formation in graphene nano ribbon. Furthermore, Rashba type spin–orbit coupling increases (decreases) the polaron formation energy for up (down) spin state.     

Thermoelectric power,Coulomb correlation and charge transfer in TCNQ salts

We show how the amount of charge transfer for a large class of TCNQ systems can be simply deduced from a measurement of the high temperature saturation value of the thermoelectric power. Of particular interest is the value - 60 μV/°K characteristic of a quarter-filled correlated band, and found in almost all 2 : 1 TCNQ salts.     

Single-shot readout of electron spin states in a quantum dot using spin-dependent tunnel rates

We present a method for reading out the spin state of electrons in a quantum dot that is robust against charge noise and can be used even when the electron temperature exceeds the energy splitting between the states. The spin states are first correlated to different charge states using a spin dependence of the tunnel rates. A subsequent fast measurement of the charge on the dot then reveals the original spin state. We experimentally demonstrate the method by performing readout of the two-electron spin states, achieving a single-shot visibility of more than 80%. We find very long triplet-to-singlet relaxation times (up to several milliseconds), with a strong dependence on the in-plane magnetic field.     

The edge state of nanographene and the magnetism of the edge-state spins

Nanographene has unique edge-shape dependence of the electronic structure with non-bonding edge states being created in its zigzag edges. The presence of the edge state is experimentally confirmed in well-defined hydrogen-terminated zigzag edges by scanning tunneling microscopy/spectroscopy (STM/STS) observations. In the three-dimensional (3D) disordered network of nanographite domains in nanoporous carbon (activated carbon fibers), the localized edge-state spins are in a spin-glass-like ordered state at low temperatures with the aid of exchange interactions whose strengths varies randomly in space, when the strengths of inter-nanographene and nanographite interactions are tuned. Chemical and structural modifications of nanographene edges change the magnetism of edge-state spins through covalent bond formation and charge transfer.