Mechanism of Pseudogap Detected by Electronic Raman Scattering： Phase Fluctuation or Hidden Order？

We study the electronic Raman scattering in the cuprates to distinguish the two possible scenarios of the pseudogap normal state. In one scenario, the pseudogap is assumed to be caused by phase fluctuations of the preformed Cooper pairs. We find that pair-breaking peaks appear in both the B1g and B2g Raman channels, and they axe smeared and tend to shift to the same energy with the increasing strength of phase fluctuations. Thus both channels reflect the same pairing energy scale, irrespectively of the doping level. In another scenario, the pseudogap is assumed to be caused by a hidden order that competes with the superconducting order. As an example, we assume that the hidden order is the d-density-wave （DDW） order. We find analytically and numerically that in the DDW normal state there is no Raman peak in the B2g channel in a tight-binding model up to the second nearest-neighbor hopping, while the Raman peak in the Big channel reflects the energy gap caused by the DDW order. This behavior is in agreement with experiments in the pseudogap normal state. To gain further insights, we also calculate the Raman spectra in the DDW＋SC state. We study the doping and temperature dependence of the peak energy in both channels and find a two-gap behavior, which is in agreement with recent Raman experiments. Therefore, our results shed light on the hidden order scenario for the pseudogap.     

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.     

Local electronic structures in electron-doped cuprates with coexisting orders

Motivated by the observation of a so-called non-monotonic gap in recent angle-resolved photoemission spectroscopy measurement, we study the local electronic structure near impurities in electron-doped cuprates by considering the influence of antiferromagnetic (AF) spin-density-wave (SDW) order. We find that the evolution of density of states (DOS) with AF SDW order clearly indicates the non-monotonic d-wave gap behavior. More interestingly, the local DOS for spin-up is much different from that for spin-down with increasing AF SDW order. As a result, the impurity induced resonance state near the Fermi energy exhibits a spin-polarized feature. These features can be detected by spin-polarized scanning tunneling microscopy experiments.     

Ground state valency and spin configuration of the Ni ions in nickelates

The ab initio self-interaction-corrected local-spin-density approximation is used to study the electronic structure of both stoichiometric and nonstoichiometric nickelates. From total energy considerations it emerges that, in their ground state, both LiNiO2 and NaNiO2 are insulators, with the Ni ion in the Ni3+ low-spin state (t(2g)(6)e(g)(1)) configuration. It is established that a substitution of a number of Li/Na atoms by divalent impurities drives an equivalent number of Ni ions in the NiO2 layers from the Jahn-Teller (JT)-active trivalent low-spin state to the JT-inactive divalent state. We describe how the observed considerable differences between LiNiO2 and NaNiO2 can be explained through the creation of Ni2+ impurities in LiNiO2. The indications are that the random distribution of the Ni2+ impurities might be responsible for the destruction of the long-range orbital ordering in LiNiO2.     

Monovacancy and substitutional defects in hexagonal silicon nanotubes

We present a first-principles study of the geometrical and electronic structures of a hexagonal single-walled silicon nanotube with a monovacancy or a substitutional defect. The B, C, N, Al and P atoms are chosen as substitutional impurities. It is found that the defect such as a monovacancy or a substitutional impurity results in deformation of the hexagonal single-walled silicon nanotube. In both cases, a relatively localized unoccupied state near the Fermi level occurs due to this local deformation. The differences in geometrical and electronic properties of different substitutional impurities are discussed.     

Time-reversal symmetry breaking by a (d+id) density-wave state in underdoped cuprate superconductors

It was proposed that the id(x(2)-y(2)) density-wave state (DDW) may be responsible for the pseudogap behavior in the underdoped cuprates. Here we show that the admixture of a small d(xy) component to the DDW state breaks the symmetry between the counterpropagating orbital currents of the DDW state and, thus, violates the macroscopic time-reversal symmetry. This symmetry breaking results in a nonzero polar Kerr effect, which has recently been observed in the pseudogap phase.     

Measurement of an exceptionally weak electron-phonon coupling on the surface of the topological insulator Bi2Se3 using angle-resolved photoemission spectroscopy

Gapless surface states on topological insulators are protected from elastic scattering on nonmagnetic impurities which makes them promising candidates for low-power electronic applications. However, for widespread applications, these states should have to remain coherent at ambient temperatures. Here, we studied temperature dependence of the electronic structure and the scattering rates on the surface of a model topological insulator, Bi2Se3, by high-resolution angle-resolved photoemission spectroscopy. We found an extremely weak broadening of the topological surface state with temperature and no anomalies in the state's dispersion, indicating exceptionally weak electron-phonon coupling. Our results demonstrate that the topological surface state is protected not only from elastic scattering on impurities, but also from scattering on low-energy phonons, suggesting that topological insulators could serve as a basis for room-temperature electronic devices.     

Electronic structure reconstruction of CaFe2As2 in the spin density wave state

The electronic structure of CaFe₂As₂, a parent compound of iron-based superconductors, is studied with high-resolution angle-resolved photoemission spectroscopy. The electronic structure of CaFe₂As₂ in the paramagnetic state is consistent with that of density-functional theory calculations. We show that the electronic structure of this compound is significantly reconstructed when entering the spin density wave state. We could resolve two hole-like pockets and four electron-like pockets around the (0, 0) point, and one electron-like pocket surrounded with a pair of electron- and hole-like pockets around the (π, π) point in the spin density wave state. Therefore, the complicated Fermi surface topology and electronic structure near Fermi surface of CaFe₂As₂ illustrate that there exists unconventional electronic reconstruction in the spin density wave state, which cannot be explained by the band folding and Fermi surface nesting pictures.     

Photoemission spectroscopy of magnetic and nonmagnetic impurities on the surface of the Bi2Se3 topological insulator

Dirac-like surface states on surfaces of topological insulators have a chiral spin structure that suppresses backscattering and protects the coherence of these states in the presence of nonmagnetic scatterers. In contrast, magnetic scatterers should open the backscattering channel via the spin-flip processes and degrade the state's coherence. We present angle-resolved photoemission spectroscopy studies of the electronic structure and the scattering rates upon the adsorption of various magnetic and nonmagnetic impurities on the surface of Bi2Se3, a model topological insulator. We reveal a remarkable insensitivity of the topological surface state to both nonmagnetic and magnetic impurities in the low impurity concentration regime. Scattering channels open up with the emergence of hexagonal warping in the high-doping regime, irrespective of the impurity's magnetic moment.     

Superconductivity enhanced by d-density wave: A weak-coupling theory

Making a revision of mistakes in Ref. [19], we present a detailed study of the competition and interplay between the d-density wave (DDW) and d-wave superconductivity (DSC) within the fluctuation-exchange (FLEX) approximation for the two-dimensional (2D) Hubbard model. In order to stabilize the DDW state with respect to phase separation at lower dopings a small nearest-neighbor Coulomb repulsion is included within the Hartree-Fock approximation. We solve the coupled gap equations for the DDW, DSC, and π-pairing as the possible order parameters, which are caused by exchange of spin fluctuations, together with calculating the spin fluctuation pairing interaction self-consistently within the FLEX approximation. We show that even when nesting of the Fermi surface is perfect, as in a square lattice with only nearest-neighbor hopping, there is coexistence of DSC and DDW in a large region of dopings close to the quantum critical point (QCP) at which the DDW state vanishes. In particular, we find that in the presence of DDW order the superconducting transition temperature T_c can be much higher compared to pure superconductivity, since the pairing interaction is strongly enhanced due to the feedback effect on spin fluctuations of the DDW gap. π-pairing appears generically in the coexistence region, but its feedback on the other order parameters is very small. In the present work, we have developed a weak-coupling theory of the competition between DDW and DSC in 2D Hubbard model, using the static spin fluctuation obtained within FLEX approximation and ignoring the self-energy effect of spin fluctuations. For our model calculations in the weak-coupling limit we have taken U/t=3.4, since the antiferromagnetic instability occurs for higher values of U/t.     

Mechanism of pseudogap probed by a local impurity

The response to a local strong nonmagnetic impurity in the pseudogap phase is examined in two distinctly different scenarios: phase fluctuation (PF) of pairing field and d-density-wave (DDW) order. In the PF scenario, the resonance state is generally double peaked near the Fermi level, and is abruptly broadened by vortex fluctuations slightly above the transition temperature. In the DDW scenario, the resonance is single peaked and remains sharp up to gradual intrinsic thermal broadening, and the resonance energy is analytically determined to be at minus of the chemical potential.     

Band structure of the superconducting MgB2 compound and modeling of related ternary systems

Band structure of a novel superconductor—magnesium diboride—is studied by the self-consistent FP-LMTO method. Density of states near the Fermi level of MgB₂ and its electronic properties are governed by the metal-like boron 2p orbitals in the planar network of boron atoms. The modification of the band structure of MgB₂ upon doping the boron (with Be, C, N, and O substitutional impurities) and the magnesium (with Be, Ca, Li, and Na substitutional impurities) sublattices or upon the introduction of structural vacancies (boron nonstoichiomety) is analyzed. The electronic structures of MgB₂ and hypothetical CaB₂ are also studied as functions of pressure.     

Resonating plaquette phase of a quantum six-vertex model

The simplest quantum generalization of the six-vertex model describes fluctuations of the order parameter of the d-density wave (DDW), believed to compete with superconductivity in the high-T(c) superconductors. The ground state of this model undergoes a first order transition from the DDW phase to a resonating plaquette phase as the quantum fluctuations are increased, which is explored with the help of quantum Monte Carlo simulations and analytic considerations involving the n-vector (n = 2) model with cubic anisotropy. In addition to finding a new quantum state, we show that the DDW is robust against a class of quantum fluctuations of its order parameter. The inferred finite temperature phase diagram contains unsuspected multicritical points.     

Atomic control of conductivity versus ferromagnetism in wide-gap oxides via selective doping: V, Nb, Ta in anatase TiO2

We identify two general types of electronic behaviors for transition-metal impurities that introduce excess electrons in oxides. (i) The dopants introduce resonant states inside the host conduction band and produce free electrons; (ii) the dopants introduce a deep gap state that carries a magnetic moment. By combining electronic structure calculations, thermodynamic simulations, and percolation theory, we quantify these behaviors for the case of column V-B dopants in anatase TiO2. Showing behavior (i), Nb and Ta dopants can convert the insulator TiO2 into a transparent conductor. Showing behavior (ii), V dopants could convert nonmagnetic TiO2 into a ferromagnet. Whether a dopant shows behavior (i) or (ii) is encoded in its atomic d orbital energy.     

Superfluid density in the d-density-wave scenario

Recently Chakravarty, Laughlin, Morr, and Nayak [Phys. Rev. B 62, 4880 (2000)] made an interesting proposal that the cuprate superconductors possess a hidden " d-density-wave" (DDW) order. We study the implication of this proposal for the superfluid density rho(s). We find that it predicts a temperature gradient [d rho(s)/dT](T = 0) that is strongly doping dependent near the critical doping at which the superconducting gap vanishes. This demonstrates that the DDW scenario is inconsistent with existing well-established experimental data.     

New class of holographic materials based on CdF<Subscript>2</Subscript> semiconductor crystals with bistable centers. I. Role of covalence in the formation of bistable centers

Calculations of the electronic structure of In, Ga, and Al impurity centers in a CdF₂ crystal in the cluster approximation using the method of scattered waves are made. The first two impurities form in additively colored crystals bistable centers having a ground two-electron (deep) state and a metastable hydrogen-like (shallow) state. A change in the nature of the chemical bond on doping a crystal with these impurities is traced, which consists in a considerable increase of its covalent component. A change for deep In and Ga centers is shown to be caused by the reconstruction of centers in their ground state, and a conclusion about the character of reconstruction is made. This conclusion agrees with recent calculations made for the center structure using the pseudopotential method. Conditions of formation of bistable centers in CdF 2 and their structure in different charge states are discussed.     

Ab initio study of the EFG tensor at Cd impurities in Sc2O3 semiconductor

We present an ab initio study of diluted Cd impurities localized at both cation sites of the semiconductor Sc₂O₃. The electric-field-gradient (EFG) tensor at Cd impurities located at both cationic sites of the host structure was determined from the calculation of the electronic structure of the doped system. Calculations were performed with the full-potential augmented-plane wave plus local orbitals (APW+lo) method within the framework of the density functional theory. We studied the atomic structural relaxations and the perturbation of the electronic charge density induced by the impurities in the host system in a fully self-consistent way. We showed that the Cd impurity introduces an increase of 8% in the nearest oxygen neighbors bond-lengths, changing the EFG sign for probes located at the asymmetric cation site. The APW+lo predictions for the charged state of the Cd impurity were compared with EFG results existent in the literature, coming from time-differential γ–γ perturbed-angular-correlations experiments performed on ¹¹¹Cd-implanted Sc₂O₃ powder samples. From the excellent agreement between theory and experiment, we can strongly suggest that the Cd acceptor impurities are ionized at room temperature. Finally, we showed that simple calculations like those performed within the point-charge model with antishielding factors do not correctly describe the problem of a Cd impurity in Sc₂O₃.     

Electronic Casimir-Polder Force in a One-dimensional Tight-Binding Nanowire at Finite Temperature

We study the effect of two non-interacting impurity atoms near by a one-dimensional nanowire, which is modeled as a tight-binding hopping model. The virtual single-electron hopping between two impurities will induce an additional energy depending on the distance of two impurities, which gives a electronic Casimir-Polder effect. We find that the Casimir-Polder force between the two impurities decreases with the impurity-impurity distance exponentially. And the effects of nanowire and finite temperature on the Casimir-Polder force are also discussed in detail, respectively.     

Uniaxial strain-dependent magnetic and electronic properties of (Ga,Mn)As nanowires

Variations in magnetic and electronic properties as a function of uniaxial strain in wurtzite(Ga,Mn)As nanowires(NWs) grown along the [0001] direction were investigated based on density functional theory(DFT). We found that(Ga,Mn)As NWs are half-metal, and the ferromagnetic state is their stable ground state. The magnetism of the NWs is significantly affected by the strain and by the substituent position of Mn impurities. By examining charge densities near the Fermi level, we found that strain can regulate the conductive region of the NWs. More interestingly, the size of spin-down band gap of the NWs is tunable by adjusting uniaxial stress, and the NWs can be converted from indirect to direct band gap under tension.     

Quantum corrals, eigenmodes, and quantum mirages in s-wave superconductors

We study the electronic structure of magnetic and nonmagnetic quantum corrals embedded in two-dimensional s-wave superconductors. We demonstrate that a quantum mirage of an impurity bound state is projected from the occupied into the empty focus of a nonmagnetic quantum corral via the excitation of the corral's eigenmodes. We show that quantum corrals provide a new tool for manipulating the interaction between magnetic impurities by exciting oscillations in the corral's impurity potential. Finally, we discuss the form of eigenmodes in magnetic quantum corrals.