Nitrogen-tailored quasiparticle energy gaps of polyynes

Polyyne,an sp~1-hybridized linear allotrope of carbon,has a tunable quasiparticle energy gap,which depends on the terminated chemical ending groups as well as the chain length.Previously,nitrogen doping was utilized to tailor the properties of different kinds of allotrope of carbon.However,how the nitrogen doping tailors the properties of the polyyne remains unexplored.Here,we applied the GW method to study the quasiparticle energy gaps of the N-doped polyynes with different lengths.When a C atom is substituted by an N atom in a polyyne,the quasiparticle energy gap varies with the substituted position in the polyyne.The modification is particularly pronounced when the second-nearest-neighboring carbon atom of a hydrogen atom is substituted.In addition,the nitrogen doping makes the Fermi level closer to the lowest unoccupied molecular orbital,resulting in an n-type semiconductor.Our results suggest another route to tailor the electronic properties of polyyne in addition to the length of polyyne and the terminated chemical ending groups.

Defect calculations with quasiparticle correction: A revisited study of iodine defects in CH3NH3PbI3

Defect levels in semiconductor band gaps play a crucial role in functionalized semiconductors for practical applications in optoelectronics;however,first-principle defect calculations based on exchange-correlation functionals,such as local density approximation,grand gradient approximation(GGA),and hybrid functionals,either underestimate band gaps or misplace defect levels.In this study,we revisited iodine defects in CH_(3)NH_(3)PbI_(3) by combining the accuracy of total energy calculations of GGA and single-electron level calculation of the GW method.The combined approach predicted neutral Im_(i) to be unstable and the transition level of Im_(i)(+1/-1)to be close to the valence band maximum.Therefore,Im_(i) may not be as detrimental as previously reported.Moreover,Vm I may be unstable in the-1 charged state but could still be detrimental owing to the deep transition level of Vm I(+1/0).These results could facilitate the further understanding of the intrinsic point defect and defect passivation observed in CH_(3)NH_(3)PbI_(3).

Quasiparticle interference testing the possible pairing symmetry in Sr2RuO4

The quasiparticle interference(QPI)patterns of the superconducting state in Sr2RuO4 are theoretically studied by taking into account the spin–orbital coupling and two different pairing modes,chiral p-wave pairing and equal d-wave pairing,in order to propose an experimental method to test them.Both of the QPI spectra for the two pairing modes have clearly peaks evolving with energy,and their locations can be determined from the tips of the constant energy contour.But the number,location,and evolution of these peaks with energy are different between the two pairing modes.The different behaviors of the QPI patterns in these two pairing modes may help to resolve whether Sr2RuO4 is a chiral p-wave or d-wave superconductor.

Projected 1+3 Quasiparticle-SU(5) Coupling Model Description of Some N=86 Isotones

-The calculation method for the transitional odd-A nuclei is studied.The theo-retical calculation of the energy level structure of 147pm and 149EU is performed bycoupling the 1+3 quasiparticles to the anharmonic vibration of the core.Aparticle-number-conservation treatment is made by means of the projection method.The effects of the particle-number projection,the three-d-boson excitation and residualinteraction on the lower excited states are discussed.

Hybridization-mediated quasiparticle and phonon dynamics in single crystal cerium films

We report the ultrafast optical pump-probe spectroscopy measurements on the single-crystal cerium films.Our experimental results of temperature-dependent quasiparticle dynamics reveal development of the hybridization between localized f moments and conduction electrons,i.e.,evolving from fluctuating hybridization to collective hybridization.Exotic phonon renormalization is discovered to appear at the emerging temperature(T^(+))of fluctuating hybridization apart from its known presence at the coherent temperature(T^(*)),and can hardly be explained by the mean-field theory.The quasiparticle relaxation at high temperatures indicates coexistence of nonthermal electron-electron scattering and inelastic Kondo scattering,while its behavior at low temperatures suggests onset ofαphase in theγ-phase dominated film.We also extract the indirect gap below T^(*),representing the appearance of collective hybridization.Our findings provide novel information about the hybridization and phase evolution in the heavy fermion systems.

Effects of mean-field and pairing correlations on the Bogoliubov quasiparticle resonance

The quasiparticle resonances are investigated by examining three kinds of quasiparticle spectra, i.e., the density of quasiparticle states, the occupation number density, and the pair number density in the continuum Skyrme Hartree-Fock-Bogoliubov theory with the Green’s function method. Taking the weakly bound nucleus 66Ca as an example, the quasiparticle resonant energies and widths extracted from these three kinds of quasiparticle spectra are compared. For the narrow resonances, the extracted resonant energy and the width are consistent with each other. However, it is difficult to use the density of quasiparticle states to identify the broad resonances due to the background of nonresonant continuum. By switching off the pairing potential and/or the Hartree-Fock(HF) potential respectively in the calculation of these quasiparticle spectra, the roles of HF mean-field and pairing correlations in the quasiparticle resonances are demonstrated clearly. It turns out that all the quasiparticle resonances corresponding to the deeply bound, weakly bound and positive-energy single-particle resonant states, are mainly contributed by the HF potential. The pairing potential helps to slightly increase the resonant energy and the width. However, the pairing potential is important to make the nucleons occupy the low-lying nonresonant continuum states near the threshold and take part in the pairing correlations here,especially for the partial waves with small angular momentum ?.

Properties of quark matter in a new quasiparticle model with QCD running coupling

The running of the QCD coupling in the effective mass causes thermodynamic inconsistency problem in the conventional quasiparticle model. We provide a novel treatment which removes the inconsistency by an effective bag constant. The chemical potential dependence of the renormalization subtraction point is constrained by the Cauchy condition in the chemical potential space. The stability and microscopic properties of strange quark matter are then studied within the completely self-consistent quasiparticle model, and the obtained equation of state of quark matter is applied to the investigation of strange stars. It is found that our improved model can describe well compact stars with mass about two times the solar mass, which indicates that such massive compact stars could be strange stars.

Quantitative determination of the critical points of Mott metal–insulator transition in strongly correlated systems

Mottness is at the heart of the essential physics in a strongly correlated system as many novel quantum phenomena occur in the metallic phase near the Mott metal–insulator transition. We investigate the Mott transition in a Hubbard model by using the dynamical mean-field theory and introduce the local quantum state fidelity to depict the Mott metal–insulator transition. The local quantum state fidelity provides a convenient approach to determining the critical point of the Mott transition. Additionally, it presents a consistent description of the two distinct forms of the Mott transition points.

Level density of odd-A nuclei at saddle point

Based on the covariant density functional theory,by employing the core–quasiparticle coupling(CQC)model,the nuclear level density of odd-A nuclei at the saddle point is achieved.The total level density is calculated via the convolution of the intrinsic level density and the collective level density.The intrinsic level densities are obtained in the finite-temperature covariant density functional theory,which takes into account the nuclear deformation and pairing self-consistently.For saddle points on the free energy surface in the(β_(2),γ)plane,the entropy and the associated intrinsic level density are compared with those of the global minima.By introducing a quasiparticle to the two neighboring even–even core nuclei,whose properties are determined by the five-dimensional collective Hamiltonian model,the collective levels of the odd-A nuclei are obtained via the CQC model.The total level densities of the^(234-240)U agree well with the available experimental data and Hilaire’s result.Furthermore,the ratio of the total level densities at the saddle points to those at the global minima and the ratio of the total level densities to the intrinsic level densities are discussed separately.

Magneto-elastic waves in the orthoferrite plates induced by solitary domain wall

Dynamics of domain walls(DWs) was studied in transparent thin orthoferrite samples with weak ferromagnetic ordering at subsonic and supersonic speeds.Direct measurements were made of flexural vibration amplitude in the samples studied,which were induced by a solitary DW with periodic actions of a driving magnetic field.The values of the amplitude reached 7 nm at a resonance.The formation of magnetoelastic solitons was observed and their dynamics was studied at a resonance between an elastic and a spin subsystems.Solitons lag behind the DW at the moment when the DW surpasses the sound barrier and are ahead of it at the subsonic motion.

Effect of weak disorder in multi-Weyl semimetals

We study the behaviors of three-dimensional double and triple Weyl fermions in the presence of weak random potential.By performing the Wilsonian renormalization group(RG)analysis,we reveal that the quasiparticle experiences strong renormalization which leads to the modification of the density of states and quasiparticle residue.We further utilize the RG analysis to calculate the classical conductivity and show that the diffusive transport is substantially corrected due to the novel behavior of the quasiparticle and can be directly measured by experiments.

Accurate GW_(0) band gaps and their phonon-induced renormalization in solids

Recent years,huge progress of first-principles methods has been witnessed in calculating the quasiparticle band gaps,with many-body perturbation theory in the GW approximation being the standard choice,where G refers to Green’s function and W denotes the dynamically screened Coulomb interaction.Numerically,the completeness of the basis set has been extensively discussed,but in practice far from carefully addressed.Beyond the static description of the nuclei,the electron–phonon interactions(EPIs)are ubiquitous,which cause zero-point renormalization(ZPR)of the band gaps.Therefore,to obtain high quality band gaps,one needs both accurate quasiparticle energies and accurate treatments of EPIs.In this article,we review methods on this.The completeness of the basis set is analyzed in the framework of linearized augmented plane waves,by adding high-energy local orbitals(HLOs).The electron–phonon matrix elements and self-energy are discussed,followed by the temperature dependence of the band gaps in both perturbative and non-perturbative methods.Applications of such an analysis on bulk wurtzite BeO and monolayer honeycomb BeO are given.Adding HLOs widens their GW_(0) band gaps by∼0.4 eV while ZPR narrows them by similar amount.These influences cancel each other,which explains the fortuitous agreement between experiment and theory when the basis set is incomplete and the EPIs are absent.The phonon-induced renormalization,a term often neglected in calculations of the band gaps,is also emphasized by its large magnitude.

Specific heat in superconductors

Specific heat is a powerful tool to investigate the physical properties of condensed materials.Superconducting state is achieved through the condensation of paired electrons,namely,the Cooper pairs.The condensed Cooper pairs have lower entropy compared with that of electrons in normal metal,thus specific heat is very useful in detecting the low lying quasiparticle excitations of the superconducting condensate and the pairing symmetry of the superconducting gap.In this brief overview,we will give an introduction to the specific heat investigation of the physical properties of superconductors.We show the data obtained in cuprate and iron based superconductors to reveal the pairing symmetry of the order parameter.

Erratum to“Accurate GW_(0) band gaps and their phonon-induced renormalization in solids”

After having Eq.(25),since∑1e-iq.rδvKS(r)/δR1ka|R=R^(0)=∑1e-iq·(r-R1δVKS(r-R1)/δRoka)|R=R^0hasthe lattice periodicity,the matrix inEq.

Tunneling conductance in quantum wire/insulator/d_(x2-y2) + id_(xy) mixed wave superconductor junctions

Using the extended Blonder-Tinkham-Klapwijk （BTK） theory, this paper calculates the tunnelling conductance in quantum wire/insulator/dx2-y2 ＋ idly mixed wave superconductor （q/I/dx2-y2 ＋ idly） junctions. That is different from the case in d- and p-wave superconductor junctions. When the angle α between a-axis of the dx2-y2 wave superconductor and the interface normal is π/4, there follows a rather distinctive tunnelling conductance. The zero-bias conductance peak （ZBCP） may or may not appear in the tunnelling conductance. Both the interface potential z and the quasi-particle lifetime factor F are smaller, there is no ZBCP. Otherwise, the ZBCP will appear. The position of bias conductance peak （BCP） depends strongly on the amplitude ratio of two components for dx2-y2 ＋ idxy mixed wave. The low and narrow ZBCP may coexist with the BCP in the tunnelling conductance. Using those features in the tunnelling conductance of q/I/dx2-y2 ＋ idxy junctions, it can distinguish dx2-y2 ＋ idxy mixed wave superconductor from d- and p-wave one.

Straight and twisted Weyl nodal line phonons in Ho2CF2 material

Based on first-principles calculations, symmetry analysis and model construction, we predict that Ho2CF2hosts both straight and twisted Weyl nodal lines in its bulk phonon spectrum. We identify that the top two phonon bands entangle with each other, forming two straight Weyl nodal lines on the K–H and K′–H′paths at the Brillouin zone(BZ) boundary,and six twisted Weyl nodal lines within the BZ. All the Weyl nodal lines along the kz direction and across the entire BZ.The symmetry analysis indicates that these Weyl nodal lines are protected by the PT symmetry and crystal symmetry. The Berry phase and drumhead-like nontrivial surface states are calculated. We also construct a tight-binding model to describe these nodal lines. Our work provides an excellent material platform for exploring the fascinating physics associated with straight and twisted Weyl nodal line phonons.

Nonequilibrium Effect in Ferromagnet-Insulator-Superconductor Tunneling Junction Currents

Nonequilibrium effect due to the imbalance in the number of the ? and ? spin electrons has been studied for the tunneling currents in the ferromagnet-insulator-superconductor (FIS) tunneling junctions within a phenomenological manner. It has been stated how the nonequilibrium effect should be observed in the spin-polarized quasiparticle tunneling currents, and pointed out that the detectable nonequilibrium effect could be found in the FIS tunneling junction at 77 K using HgBa2Ca2Cu3O8+? (Hg-1223) high-Tc superconductor rather than Bi2Sr2CaCu2O8+? (Bi-2212) one.

Electron Capture on 55Co at Presupernova and Supernova Conditions

Electron capture plays a pivotal role in the complex dynamics of supernova explosion.The electron capture rates on 55Co have been calculated by means of the proton-neutron quasiparticle random phase approximation (pn-QRPA) theory. We have calculated these stellar electron capture rates for temperatures (in 109 K) 0. 01, 0. 1, 0. 2, 0.4, 0. 7, 1, 1.5, 2, 3, 5, 10, 30 and densities between 10 g · cm-3 and 1011 g · cm-3. Here we report the differences in electron capture rates with the rates of large shell model calculations.

Anomalous negative magnetoresistance in quantum dot Josephson junctions with Kondo correlations

The interplay between superconductivity and the Kondo effect has stimulated significant interest in condensed matter physics.They compete when their critical temperatures are close and can give rise to a quantum phase transition that can mimic Majorana zero modes.Here,we have fabricated and measured Al-InSb nanowire quantum dot-Al devices.In the Kondo regime,a supercurrent-induced zero-bias conductance peak emerges.This zero-bias peak shows an anomalous negative magnetoresistance(NMR)at weak magnetic fields.We attribute this anomalous NMR to quasiparticle trapping at vortices in the superconductor leads as a weak magnetic field is applied.The trapping effect lowers the quasiparticle-caused dissipation and thus enhances the Josephson current.This work connects the vortex physics and the supercurrent tunneling in Kondo regimes and can help further understand the physics of Josephson quantum dot system.

Calculations of β-decay half-lives of proton-rich nuclei

We investigate the half-lives of β + /EC(electron capture) decay using the proton-neutron quasiparticle random-phase approximation(pnQRPA) with a δ-form Gamow-Teller residual interaction.Both particle-hole and particle-particle residual interactions are consistently introduced in dealing with the pnQRPA matrix equation.The sensitivity of the calculated half-lives to some physical quantities used in the calculations is examined.Calculations are performed for even-even neutron-deficient isotopes ranging from Z = 10 to Z = 76.Good agreement between experiment and theory is achieved especially for the nuclei far from stability,and the results of our calculations are discussed with comparison with other theoretical results.Predictions on the β-decay half-lives of some very neutron-deficient nuclei are also given for reference in future experiments.