Competing orders and disorder-induced insulator to metal transition in manganites

Effects of disorder on the two competing phases, i.e., the ferromagnetic metal and the commensurate charge/lattice ordered insulator, are studied by Monte Carlo simulation. The disorder suppresses the charge/lattice ordering more strongly than the ferromagnetic order, driving the commensurate insulator to the ferromagnetic metal near the phase boundary in the pure case. Above the ferromagnetic transition temperature, on the contrary, the disorder makes the system more insulating, which might cause an enhanced colossal magnetoresistance as observed in the half-doped or Cr-substituted manganites. No indication of the percolation or the cluster formation is found, and there remains the charge/lattice fluctuations instead which are enhanced toward the transition temperature.     

Colossal magnetoresistive manganites

Magnetoelectronic features of the perovskite-type manganites are overviewed in the light of the mechanism of the colossal magnetoresistance (CMR). The essential ingredient of the CMR physics is not only the double-exchange interaction but also other competing interactions, such as ferromagnetic/antiferromagnetic superexchange interactions and charge/orbital ordering instabilities as well as their strong coupling with the lattice deformation. In particular, the orbital degree of freedom of the conduction electrons in the near-degenerate 3d e_g state plays an essential role in producing the unconventional metal–insulator phenomena in the manganites via strong coupling with spin, charge, and lattice degrees of freedom. Insulating or poorly conducting states arise from the long or short-range correlations of charge and orbital, but can be mostly melted or turned into the orbital-disordered conducting state by application of a magnetic field, producing the CMR or the insulator–metal transition.     

Correlation-driven charge order at the interface between a Mott and a band insulator

To study digital Mott insulator LaTiO3 and band insulator SrTiO3 interfaces, we apply correlated band theory within the local density approximation including a Hubbard U to (n, m) multilayers, 1相似文献   

A new theory of doped manganites exhibiting colossal magnetoresistance

Rare earth manganites doped with alkaline earths, namely Re_1-xA_xMnO₃, exhibit colossal magnetoresistance, metal insulator transitions, competing magnetic, orbital and charge ordering, and many other interesting but poorly understood phenomena. In this article I outline our recent theory based on the idea that in the presence of strong Jahn-Teller, Coulomb and Hund’s couplings present in these materials, the low-energy electronic states dynamically reorganize themselves into two sets: one set (ℓ) which are polaronic, i.e., localized and accompanied by large local lattice distortion, and another (b) which are non-polaronic and band-like. The coexistence of the radically different ℓ andb states, and the sensitive dependence of their relative energies and occupation upon dopingx, temperatureT, magnetic fieldH, etc., underlies the unique effects seen in manganites. I present results from strong correlation calculations using dynamical mean-field theory and simulations on a new 2-fluid model which accord with a variety of observations.     

Direct observation of orbital ordering in La0.5Sr1.5MnO4 using soft x-ray diffraction

We report the first direct resonant soft x-ray scattering observations of orbital ordering. We have studied the low temperature phase of La0.5Sr1.5MnO4, a compound that displays charge and orbital ordering. Previous claims of orbital ordering in such materials have relied on observations at the manganese K edge. These claims have been questioned in several theoretical studies. Instead we have employed resonant soft x-ray scattering at the manganese L(III) and L(II) edges which probes the orbital ordering directly. Energy scans at constant wave vector are compared to theoretical predictions and suggest that at all temperatures there are two separate contributions to the scattering: direct orbital ordering and strong cooperative Jahn-Teller distortions of the Mn3+ ions.     

Zero temperature phase diagram of the ferromagnetic Kondo lattice

We study numerically the one-dimensional ferromagnetic Kondo lattice, a model widely used to describe nickel and manganese perovskites. Due to the competition between double and super-exchange, we find a region where the formation of magnetic islands induces a charge-ordered state. This ordering is present even in the absence of any inter-site Coulomb repulsion and presents an insulating gap associated to the charge structure. We study the metal–insulator transition induced by a magnetic field which removes simultaneously both charge and spin orderings. This new mechanism should be taken into account in theories of charge ordering involving spin degrees of freedom.     

Tuning charge and orbital ordering in DyNiO3 by biaxial strain

The first-principles calculations were used to explore the tunable electronic structure in DyNiO₃ (DNO) under the effects of the biaxial compressive and tensile strains. We explored how the biaxial strain tunes the orbital hybridization and influences the charge and orbital ordering states. We found that breathing mode and Jahn-Teller distortion play a primary role in charge ordering state and orbital ordering state, respectively. Additionally, the calculated results revealed that the biaxial strain has the ability to manipulate the phase competition between the two states. A phase transition point has been found under tensile train. If the biaxial train is larger than the point, the system favors orbital ordering state. If the strain is smaller than the point, the system is in charge ordering state favorably.     

Charge-orbital ordering and Verwey transition in magnetite

Local density approximation + Hubbard U (LDA + U) band structure calculations reveal that magnetite (Fe3O4) forms an insulating charge-orbital-ordered state below the Verwey transition temperature. The calculated charge ordering is in good agreement with that inferred from recent experiments. We found an associated t(2g) orbital ordering on the octahedral Fe2+ sublattice. Such an orbital ordering results primarily from the on-site Coulomb interaction. This finding unravels such fundamental issues about the Verwey transition as the mechanism for the charge ordering and for the formation of the insulating gap, as well as the nonobedience of the Anderson's criterion for the charge ordering.     

Orbital ordering in frustrated Jahn-Teller systems with 90 degrees exchange

We show that superexchange interactions in frustrated Jahn-Teller systems with transition metal ions connected by the 90 degrees metal-oxygen-metal bonds (e.g., NaNiO2, LiNiO2, and ZnMn2O4) are much different from those in materials with the 180 degrees bonds. In the 90 degrees -exchange systems spins and orbitals are decoupled: the spin exchange is much weaker than the orbital one and it is ferromagnetic for all orbital states. Though the mean-field orbital ground state is strongly degenerate, quantum orbital fluctuations select particular ferro-orbital states. We explain the orbital and magnetic ordering observed in NaNiO2 and show that LiNiO2 is not a spin-orbital liquid.     

Variation of the electronic structure in systematically synthesized Sr2MO4 (M = Ti, V, Cr, Mn, and Co)

We have systematically synthesized single-crystalline thin films of layered perovskites Sr2MO4 (M = Ti, V, Cr, Mn, and Co) which cannot be obtained in a form of bulk crystal apart from M = Mn. The two-dimensional electronic structure of these M4+ oxides, ranging from a correlated insulator to a ferromagnetic metal, has been investigated by using their optical conductivity spectra with polarizations E is perpendicular to c and E is parallel to c, which reveal systematic variation of the correlated charge gap, Mott-Hubbard gap, or charge-transfer gap. Temperature dependence of the gap-transition spectra is argued in the light of possible spin and/or orbital ordering.     

Dilution effects in two-dimensional quantum orbital systems

Interacting orbital degrees of freedom in a Mott insulator are essentially directional and frustrated. In this Letter, the effect of dilution in a quantum-orbital system with this kind of interaction is studied by analyzing a minimal orbital model which we call the two-dimensional quantum compass model. We find that the decrease of the ordering temperature due to dilution is stronger than that in spin models, but it is also much weaker than that of the classical model. The difference between the classical and the quantum-orbital systems arises from the enhancement of the effective dimensionality due to quantum fluctuations.     

Magnetic order driven by orbital ordering in the semiconducting KFe1.5Se2

The two-orbital Hubbard model is studied numerically by using the Hartree-Fock approximation in both real space and momentum space, and the ground-state properties of the alkali metal iron selenide semiconducting KFe_1.5Se₂ are investigated. A rhombus-type Fe vacancy order with stripetype antiferromagnetic (AFM) order is found, as was observed in neutron scattering experiments [J. Zhao, et al., Phys. Rev. Lett. 109, 267003 (2012)]. Hopping parameters are obtained by fitting the experimentally observed stripe AFM phase in real space. These hopping parameters are then used to study the ground-state properties of the semiconductor in momentum space. It is found to be a strongly correlated system with a large on-site Coulomb repulsion U, similar to the AFM Mott insulator — the parent compound of copper oxide superconductors. We also find that the electronic occupation numbers and magnetizations in the d_xz and d_yz orbitals become different simultaneously when U>U_c (～3.4 eV), indicating orbital ordering. These results imply that the rotational symmetry between the two orbitals is broken by orbital ordering and thus drives the strong anisotropy of the magnetic coupling that has been observed by experiments and that the stripe-type AFM order in this compound may be caused by orbital ordering together with the observed large anisotropy.     

Prerequisites for chiral charge order

The chiral charge density wave state which was recently discovered in TiSe₂ can be understood as a combination of orbital and charge order. Here, we discuss the prerequisite material properties for this type of chiral charge order to emerge. We find that although both the lattice and orbital structure constrain the set of candidate materials, there remains a class of materials in which chiral charge order is expected to emerge.     

Scientific Review: A New Epithermal Neutron Diffractometer at KENS (EXCED)

Neutron scattering experiments on highly absorbing materials like boron (10B), cadmium (113Cd), rare earths (Sm, Eu, Gd, Dy), etc., are extremely difficult to perform and have so far discouraged research activities on relevant compounds. However, recent topical phenomena such as charge ordering and orbital ordering have highlighted the importance of studying 4f-electron systems and raised a large demand for neutron scattering studies. Unfortunately, the preparation of isotope enriched (weakly absorbing) samples are costly, and very often the large amount of sample required for experiments can not be produced. An alternative way consists of reducing the absorption cross-section _a by utilizing epithermal neutrons of the order of several eV.     

The thermal metal-insulator phase transition in (EDO-TTF)2PF6

ABSTRACT

The thermal metal-insulator phase transition in the π-stacked (EDO-TTF)₂PF₆ charge transfer salt is of the Peierls type. It is related to geometrical reorganisations and charge ordering phenomena. We report that dimerising displacements are involved in the mechanism of this transition. By using periodic quantum chemical calculations, we find a double well potential in which dimerisation and charge localisation become manifest. By analysing the nuclear wavefunctions we discuss the mechanism of the phase transition in terms of thermal fluctuations.     

Emergent phenomena in perovskite-type manganites

Perovskite-type manganites exhibit various interesting phenomena arising from complex interplay among spin, charge, orbital, and lattice degrees of freedom. One such example is the keen competition between phases with different spin/charge/orbital orders. Keen competition between antiferromagnetic metal and orbital-ordered insulator is found in the slightly electron-doped regime near Mn⁴⁺ state which is stabilized by the high oxygen-pressure condition. Another one is the emergence of ferroelectricity either induced by the magnetic ordering or independently of the magnetic ordering. As the respective examples, perovskite-type YMnO₃ and Sr_1−xBa_xMnO₃ are discussed. In the YMnO₃, the ferroelectric lattice distortion associated with the E-type spin order is observed for the first time. Displacement-type ferroelectricity with off-center magnetic ions is discovered for Sr_0.5Ba_0.5MnO₃, which shows both large polarization value and strong coupling between ferroelectricity and magnetism.     

Charge/orbital ordering structure of Pr(1-x)Ca(x)MnO(3)(x = 3/8) examined by low-temperature transmission electron microscopy

The structural phase transition of Pr(1-x)Ca(x)MnO(3)(x = 3/8) was investigated by means of low-temperature transmission electron microscopy. Superlattice reflection spots with a modulation wave vector q(1) = (0,1/2,0) appeared below 230 K, indicating formation of the d(3x(2-r(2))/d(3y(2)-r(2)) type of charge/orbital ordering. Below 150 K, a new series of superlattice reflection spots with a modulation wave vector q(2) = (1/4,1/4,1/2) appeared, suggesting an additional ordering of excess 1/8 Mn(3+), necessary due to the deviation of x from 1/2, with the occupation of the d(3z(2-r(2)) type of e(g) orbital.     

Charge and orbital order in Fe3O4

Charge and orbital ordering in the low-temperature monoclinic structure of magnetite (Fe3O4) is investigated using the local spin density approximation with Coulomb interaction correction method. While the difference between t(2g) minority occupancies of Fe(2+)(B) and Fe(3+)(B) cations is large and gives direct evidence for charge ordering, the screening is so effective that the total 3d charge disproportion is rather small. The charge order has a pronounced [001] modulation, which is incompatible with the Anderson criterion. The orbital order agrees with the Kugel-Khomskii theory.     

Orbital order in NaTiO2: A first principles study

The debate over the orbital order in the layered triangular lattice system NaTiO₂ has been rekindled by the recent experiments of McQueen et al. [Phys. Rev. Lett. 101 (2008) 166402] on NaVO₂. In view of this, the nature of orbital ordering, in both high and low temperature phases, is studied using an ab-initio electronic structure calculation. The orbital order observed in our calculations in the low temperature structure of NaTiO₂ is consistent with the predictions of McQueen et al. An LDA plus dynamical mean-field calculation shows considerable transfer of spectral weight from the Fermi level but no metal–insulator transition, confirming the poor metallic behavior observed in transport measurements.     

Double-dot charge qubit and transport via dissipative cotunneling

We investigate transport through an exotic charge qubit composed of two strongly capacitively coupled quantum dots, each being independently connected to a side gate which in general exhibits a fluctuating electrostatic field (i.e., Johnson-Nyquist noise). Two quantum phases are found: the "Kondo" phase where an orbital-Kondo entanglement emerges and a "local moment" phase in which the noise destroys the Kondo effect leaving the orbital spin unscreened and resulting in a clear suppression of the conductance. In the Kondo realm, the transfer of charge across the setting is accompanied by zero-point charge fluctuations in the two dissipative environments and then the I-V characteristics are governed by what we call "dissipative cotunneling."